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| CAS No.: | 26973-24-0 |
|---|---|
| Name: | Ceftezole |
| Molecular Structure: | |
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| Formula: | C13H12N8O4S3 |
| Molecular Weight: | 440.487 |
| Synonyms: | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-,(6R,7R)- (9CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-,(6R-trans)-;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-(8CI);CG-B 3Q;CTZ;Ceftezol;FR 10123; |
| Density: | 2.09 g/cm3 |
| Melting Point: | 155 °C (dec.) |
| Hazard Symbols: | T+,N |
| Risk Codes: | 21/22-26-50/53 |
| Safety: | 28-36/37-45-61 |
| PSA: | 234.93000 |
| LogP: | -0.61570 |
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Specification
The Ceftezole, with CAS registry number 26973-24-0, has the systematic name of (6R,7R)-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. And the chemical formula of this chemical is C13H12N8O4S3.
Physical properties of Ceftezole: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.98; (4)ACD/LogD (pH 7.4): -2.84; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 215.14 Å2; (13)Index of Refraction: 2.003; (14)Molar Refractivity: 105.33 cm3; (15)Molar Volume: 210.2 cm3; (16)Polarizability: 41.75×10-24cm3; (17)Surface Tension: 119.4 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)Cn3nnnc3)CSc4nncs4)C(=O)O
(2)InChI: InChI=1/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
(3)InChIKey: DZMVCVMFETWNIU-LDYMZIIABU
(4)Std. InChI: InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
(5)Std. InChIKey: DZMVCVMFETWNIU-LDYMZIIASA-N