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Molecule
(6R,7R)-7-Amino-3-[[(1-Methyl-1H-Tetrazol-5-Yl)Thio]Methyl]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 24209-38-9 · C10H12N6O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24209-38-9
- Molecular Formula
- C10H12N6O3S2
- Molecular Mass
- 328.38 g/mol
Identifiers
CAS Registry Number
24209-38-9
SMILES
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChI Key
XUTQHTOXGKVJPN-SVGQVSJJSA-N
InChI
InChI=1S/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1
Names and Synonyms
- (6R,7R)-7-Amino-3-[[(1-Methyl-1H-Tetrazol-5-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-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R-trans)- Synonym
- (6R,7R)-7-Amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-Amino-3-(1-methyl-5-tetrazolylthio)methyl-3-cephem-4-carboxylic acid Synonym
- 3-(1-Methyltetrazol-5-ylthiomethyl)-7-amino-3-cephem-4-carboxylic acid Synonym
- 7-Amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-3-cephem-4-carboxylic acid Synonym
- 7-AMTCA Synonym
- 7-TMCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.38 g/mol | CAS Common Chemistry |
| 328.379 g/mol | RDKit | |
| 329.373 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUTQHTOXGKVJPN-SVGQVSJJSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-3-[[(1-methyl-1H-tetrazol-5-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 | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.23 Ų | RDKit |
| LogP | -1.116699999999999 | RDKit |
| -1.1167 | RDKit | |
| Molar Refractivity | 75.25120000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 328.04123024399996 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
160
140
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40
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 = 328.38 g/mol. Edit any field — others recompute live.
