chempirical

Gclh

C29H25ClN2O4SCAS 64308-63-0533.04 g/mol

Open in Covalent MOL file
NSONHOOOCl
AlkeneAlkyl halideAmideEsterLactamSulfide

Properties

Molecular formula
C29H25ClN2O4S
Molar mass
533.04 g/mol
Exact mass
532.1224 Da
logP
4.45Crippen estimate
Polar surface area
75.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
8
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
64308-63-0
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)CCl
InChIKey
BCMPVBNNIHFSLU-UFHPHHKVSA-N
InChI
InChI=1S/C29H25ClN2O4S/c30-17-22-18-37-28-24(31-23(33)16-19-10-4-1-5-11-19)27(34)32(28)25(22)29(35)36-26(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,24,26,28H,16-18H2,(H,31,33)/t24-,28-/m1/s1

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Names and synonyms

1 names
  • (6R,7R)-Benzhydryl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Work with Gclh

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

Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate54639-48-451 % similar (4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate104146-10-346 % similar 7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester36923-21-442 % similar Flomoxef impurity 472591-95-841 % similar p-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride113479-65-540 % similar Cephalothin sodium58-71-939 % similar Penicillin G potassium113-98-437 % similar Penicillin G sodium69-57-836 % similar

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

Elsewhere

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