chempirical

Cefotiam

C18H23N9O4S3CAS 61622-34-2525.62 g/mol

Open in Covalent MOL file
NNNNNSOHONONHOSHNHNS
AlkeneAmideCarboxylic acidLactamSulfideTertiary amine

Properties

Molecular formula
C18H23N9O4S3
Molar mass
525.62 g/mol
Exact mass
525.1035 Da
logP
0.02Crippen estimate
Polar surface area
176.7 Ų
H-bond donors / acceptors
4 / 11
Rotatable bonds
10
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
61622-34-2
SMILES
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3csc(=N)[nH]3)[C@H]2SC1
InChIKey
QYQDKDWGWDOFFU-IUODEOHRSA-N
InChI
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R-trans)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R,7R)-
  • (6R,7R)-7-[[2-(2-Amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • SCE 963
  • CGP 14221E

Work with Cefotiam

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cefotiam hydrochloride66309-69-196 % similar Cefotiam hexetil hydrochloride95789-30-370 % similar Cefmenoxime65085-01-059 % similar Cefmenoxime hydrochloride75738-58-857 % similar Cefamandole34444-01-450 % similar Ceftriaxone73384-59-549 % similar Cefuzonam82219-78-148 % similar Ceftezole26973-24-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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