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Molecule
Cefetamet
CAS: 65052-63-3 · C14H15N5O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65052-63-3
- Molecular Formula
- C14H15N5O5S2
- Molecular Mass
- 397.44 g/mol
Identifiers
CAS Registry Number
65052-63-3
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(=N)[nH]1
InChI Key
MQLRYUCJDNBWMV-GHXIOONMSA-N
InChI
InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
Names and Synonyms
- Cefetamet Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-methyl-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-methyl-8-oxo-, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-methyl-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefetamet Synonym
- Deacetoxycefotaxime Synonym
- LY 97964 Synonym
- Ro 15-8074 Synonym
- FR 13300 Synonym
- Antibiotic Ro 15-8074 Synonym
- Ro 15-8074/005 Synonym
- Altamet Synonym
- Cepime O Synonym
- Ultipime O Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.44 g/mol | CAS Common Chemistry |
| 397.438 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(C)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQLRYUCJDNBWMV-GHXIOONMSA-N | CAS Common Chemistry |
| Name | Cefetamet | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 151.43 Ų | RDKit |
| 160.86 Ų | chempirical lib | |
| LogP | 0.50497 | RDKit |
| 0.505 | RDKit | |
| Molar Refractivity | 95.35000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| Exact Mass | 397.0514605800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 397.44 g/mol. Edit any field — others recompute live.
