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Molecule
(6R,7R)-7-Amino-3-[[(5-Methyl-1,3,4-Thiadiazol-2-Yl)Thio]Methyl]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 30246-33-4 · C11H12N4O3S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30246-33-4
- Molecular Formula
- C11H12N4O3S3
- Molecular Mass
- 344.44 g/mol
Identifiers
CAS Registry Number
30246-33-4
SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)s1
InChI Key
HJSGHKMSDOLGJJ-HZGVNTEJSA-N
InChI
InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m1/s1
Names and Synonyms
- (6R,7R)-7-Amino-3-[[(5-Methyl-1,3,4-Thiadiazol-2-Yl)Thio]Methyl]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R-trans)- Synonym
- (6R,7R)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-Amino-3-[(5-methyl-1,3,4-thiadiazol-2-ylthio)methyl]-3-cephem-4-carboxylic acid Synonym
- 7-Amino-3-[(2-methyl-1,3,4-thiadiazol-5-ylthio)methyl]-3-cephem-4-carboxylic acid Synonym
- 7-Amino-3-(5-methyl-1,3,4-thiadiazol-2-ylthiomethyl)-δ-3-cephem-4-carboxylic acid Synonym
- (6R-trans)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-ZACA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.44 g/mol | CAS Common Chemistry |
| 344.44300000000004 g/mol | RDKit | |
| 344.443 g/mol | RDKit | |
| 344.422 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=C(S2)C)CSC3N1C(=O)C3N | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJSGHKMSDOLGJJ-HZGVNTEJSA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.40999999999998 Ų | RDKit |
| 109.41 Ų | RDKit | |
| LogP | 0.5197199999999997 | RDKit |
| 0.5197 | RDKit | |
| Molar Refractivity | 81.09920000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 344.00715324400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 344.44 g/mol. Edit any field — others recompute live.
