S-(1H-benzimidazol-2-yl) 2-[[2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)propanoyl]amino]-3-phenyl-propanethioate

Systemtic Name: S-(1H-benzimidazol-2-yl) 2-[[2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)propanoyl]amino]-3-phenyl-propanethioate Openeye Name: S-(1H-benzimidazol-2-yl) 2-[[2-amino-3-(3-chloro-4-hydroxy-phenyl)propanoyl]amino]-3-phenyl-propanethioate CAS Name: 2-[[2-amino-3-(3-chloro-4-hydroxyphenyl)-1-oxopropyl]amino]-3-phenylpropanethioic acid S-(1H-benzimidazol-2-yl) ester IUPAC Name: S-(1H-benzimidazol-2-yl) 2-[[2-amino-3-(3-chloro-4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanethioate Traditional Name: 2-[[2-amino-3-(3-chloro-4-hydroxy-phenyl)propanoyl]amino]-3-phenyl-propanethioic acid S-(1H-benzimidazol-2-yl) ester Formula: C25H23ClN4O3S MolecularWeight: 494.99312

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)SC2=NC3=CC=CC=C3N2)NC(=O)C(CC4=CC(=C(C=C4)O)Cl)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)SC2=NC3=CC=CC=C3N2)NC(=O)C(CC4=CC(=C(C=C4)O)Cl)N

InChI

InChI=1S/C25H23ClN4O3S/c26-17-12-16(10-11-22(17)31)13-18(27)23(32)28-21(14-15-6-2-1-3-7-15)24(33)34-25-29-19-8-4-5-9-20(19)30-25/h1-12,18,21,31H,13-14,27H2,(H,28,32)(H,29,30)