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.

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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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