Basic information
- CAS
40158-24-5- Standard SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CN=C(N)Cc4ccccc4)C3SC2)s1- InChIKey
FRZDOWDOYKMQSN-UHFFFAOYSA-N- Molecular formula
- C21H22N6O4S3
- Average molar mass
- 518.6 g/mol
- Monoisotopic mass
- 518.08646672
Overview
cephalosporin with phenylacetimidoylaminoacetamido moiety & thiadiazole side chain similar to cephanone & cefazolin; structure
Names & identifiers
- Preferred name
- BL-S 339
- IUPAC
- 7-[[2-[(1-amino-2-phenylethylidene)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
BL-S 33940158-24-5BL-S-339(6R-trans)-7-((((1-Imino-2-phenylethyl)amino)acetyl)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 acidRefChem:120596Antibiotic BL-S 3397-[[2-[(1-amino-2-phenylethylidene)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidSCHEMBL29368580DTXSID009605945-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((1-imino-2-phenylethyl)amino)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-7-({1-Hydroxy-2-[(2-phenylethanimidoyl)amino]ethylidene}amino)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid7-{[1-Hydroxy-2-(2-phenylethanimidamido)ethylidene]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database identifiers
- CAS
40158-24-5- PubChem CID
- 198211
- DTXSID
DTXSID00960594
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 230 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 879
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…