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Molecule
(6R,7R)-7-Amino-8-Oxo-3-[(1H-1,2,3-Triazol-4-Ylthio)Methyl]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 37539-03-0 · C10H11N5O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37539-03-0
- Molecular Formula
- C10H11N5O3S2
- Molecular Mass
- 313.36 g/mol
Identifiers
CAS Registry Number
37539-03-0
SMILES
N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnn[nH]3)CS[C@H]12
InChI Key
MLOZJRLUNNFSGD-HZGVNTEJSA-N
InChI
InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9-/m1/s1
Names and Synonyms
- (6R,7R)-7-Amino-8-Oxo-3-[(1H-1,2,3-Triazol-4-Ylthio)Methyl]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Systematic Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, (6R-trans)- Synonym
- 1H-1,2,3-Triazole, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid deriv. Synonym
- (6R,7R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-Amino-3-(1,2,3-triazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.36 g/mol | CAS Common Chemistry |
| 313.36400000000003 g/mol | RDKit | |
| 313.364 g/mol | RDKit | |
| 314.235 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=CN=NN2)CSC3N1C(=O)C3N | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLOZJRLUNNFSGD-HZGVNTEJSA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.20000000000002 Ų | RDKit |
| 125.2 Ų | RDKit | |
| LogP | -0.5220999999999998 | RDKit |
| -0.5221 | RDKit | |
| Molar Refractivity | 72.83590000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 313.030331212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 313.36 g/mol. Edit any field — others recompute live.
