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Molecule
Cefminox
CAS: 75481-73-1 · C16H21N7O7S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75481-73-1
- Molecular Formula
- C16H21N7O7S3
- Molecular Mass
- 519.59 g/mol
Identifiers
CAS Registry Number
75481-73-1
SMILES
CO[C@@]1(N=C(O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChI Key
JSDXOWVAHXDYCU-VXSYNFHWSA-N
InChI
InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1
Names and Synonyms
- Cefminox Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[[(2S)-2-amino-2-carboxyethyl]thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(2-amino-2-carboxyethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-[6α,7α,7(S*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[[(2S)-2-amino-2-carboxyethyl]thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)- Synonym
- (6R,7S)-7-[[2-[[(2S)-2-Amino-2-carboxyethyl]thio]acetyl]amino]-7-methoxy-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
- MT 141 Synonym
- Antibiotic MT 141 Synonym
- Cefminox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.59 g/mol | CAS Common Chemistry |
| 519.5870000000002 g/mol | RDKit | |
| 519.587 g/mol | RDKit | |
| 520.451 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3(OC)NC(=O)CSCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JSDXOWVAHXDYCU-VXSYNFHWSA-N | CAS Common Chemistry |
| Name | Cefminox | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 206.34999999999997 Ų | RDKit |
| 206.35 Ų | RDKit | |
| LogP | -0.999699999999998 | RDKit |
| -0.9997 | RDKit | |
| Molar Refractivity | 120.01580000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.6 | chempirical lib | |
| Exact Mass | 519.0664590120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 519.59 g/mol. Edit any field — others recompute live.
