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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
Loading 3D structure...
Basic Information
CAS Registry Number:
86329-79-5
Molecular Formula:
C20H20N6Na2O7S4
Molecular Mass:
630.66 g/mol
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)-
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)-
Cefodizime disodium
HR 221
S 77-1221B
Cefodizime disodium salt
Timecef
Kenicef
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)]]-
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)-
THR 221
Cefodizime sodium
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 630.66 g/mol | CAS Common Chemistry |
| 630.6630000000001 g/mol | RDKit | |
| 630.00716954 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 |
| LogP | 0.9077900000000001 | RDKit |
| Molar Refractivity | 150.0987999999999 | RDKit |
