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Molecule
(6R,7R)-7-[[(2Z)-2-(2-Amino-4-Thiazolyl)-4-Carboxy-1-Oxo-2-Buten-1-Yl]Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Hydrate (1:2)
CAS: 118081-34-8 · C15H18N4O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118081-34-8
- Molecular Formula
- C15H18N4O8S2
- Molecular Mass
- 446.46 g/mol
Identifiers
CAS Registry Number
118081-34-8
SMILES
N=c1[nH]c(/C(=C/CC(=O)O)C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1.O.O
InChI Key
SSWTVBYDDFPFAF-DKOGRLLHSA-N
InChI
InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1
Names and Synonyms
- (6R,7R)-7-[[(2Z)-2-(2-Amino-4-Thiazolyl)-4-Carboxy-1-Oxo-2-Buten-1-Yl]Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Hydrate (1:2) Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-, hydrate (1:2), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-butenyl]amino]-8-oxo-, dihydrate, [6R-[6α,7β(Z)]]- Synonym
- (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.46 g/mol | CAS Common Chemistry |
| 446.4630000000002 g/mol | RDKit | |
| 446.463 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CCSC2N1C(=O)C2NC(=O)C(=CCC(=O)O)C=3N=C(SC3)N.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SSWTVBYDDFPFAF-DKOGRLLHSA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 230.14 Ų | RDKit |
| LogP | -1.0269299999999992 | RDKit |
| -1.0269 | RDKit | |
| Molar Refractivity | 104.6444 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| Exact Mass | 446.05660553599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| 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 = 446.46 g/mol. Edit any field — others recompute live.
