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Molecule
5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 7-[[(2Z)-(2-Amino-4-Thiazolyl)(Methoxyimino)Acetyl]Amino]-3-[[[5-(Carboxymethyl)-4-Methyl-2-Thiazolyl]Thio]Methyl]-8-Oxo-, Sodium Salt (1:2), (6R,7R)-
CAS: 86329-79-5 · C20H20N6Na2O7S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86329-79-5
- Molecular Formula
- C20H20N6Na2O7S4
- Molecular Mass
- 630.66 g/mol
Identifiers
CAS Registry Number
86329-79-5
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(=N)[nH]1.[Na].[Na]
InChI Key
AFILJETUDYIPBX-AEKYOGSZSA-N
InChI
InChI=1S/C20H20N6O7S4.2Na/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9;;/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32);;/b25-12-;;/t13-,17-;;/m1../s1
Names and Synonyms
- 5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 7-[[(2Z)-(2-Amino-4-Thiazolyl)(Methoxyimino)Acetyl]Amino]-3-[[[5-(Carboxymethyl)-4-Methyl-2-Thiazolyl]Thio]Methyl]-8-Oxo-, Sodium Salt (1:2), (6R,7R)- Systematic Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-, sodium salt (1:2), (6R,7R)- Synonym
- Cefodizime disodium Synonym
- HR 221 Synonym
- S 77-1221B Synonym
- Cefodizime disodium salt Synonym
- Timecef Synonym
- Kenicef Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-, disodium salt, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-, disodium salt, (6R,7R)- Synonym
- THR 221 Synonym
- Cefodizime sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 630.66 g/mol | CAS Common Chemistry |
| 630.6630000000001 g/mol | RDKit | |
| 630.663 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NC(=C(S2)CC(=O)O)C)CSC3N1C(=O)C3NC(=O)C(=NOC)C=4N=C(SC4)N | CAS Common Chemistry |
| InChI | InChI=1S/C20H20N6O7S4.2Na/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9;;/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32);;/b25-12-;;/t13-,17-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AFILJETUDYIPBX-AEKYOGSZSA-N | CAS Common Chemistry |
| Name | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-, sodium salt (1:2), (6R,7R)- | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 201.61999999999998 Ų | RDKit |
| 201.62 Ų | RDKit | |
| LogP | 0.9077900000000001 | RDKit |
| 0.9078 | RDKit | |
| Molar Refractivity | 150.0987999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 630.00716954 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 630.66 g/mol. Edit any field — others recompute live.
