2-[5-oxidanylidene-2-phenyl-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]-1,4-thiazepin-4-yl]ethanoic acid

Systemtic Name: 2-[5-oxidanylidene-2-phenyl-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]-1,4-thiazepin-4-yl]ethanoic acid Openeye Name: 2-[5-oxo-2-phenyl-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]-1,4-thiazepin-4-yl]acetic acid CAS Name: 2-[3-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-5-oxo-2-phenyl-1,4-thiazepin-4-yl]acetic acid IUPAC Name: 2-[5-oxo-2-phenyl-3-[(3-phenyl-2-sulfanylpropanoyl)amino]-1,4-thiazepin-4-yl]acetic acid Traditional Name: 2-[5-keto-3-[(2-mercapto-3-phenyl-propanoyl)amino]-2-phenyl-1,4-thiazepin-4-yl]acetic acid Formula: C22H20N2O4S2 MolecularWeight: 440.5352

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC2=C(SC=CC(=O)N2CC(=O)O)C3=CC=CC=C3)S

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)NC2=C(SC=CC(=O)N2CC(=O)O)C3=CC=CC=C3)S

InChI

InChI=1S/C22H20N2O4S2/c25-18-11-12-30-20(16-9-5-2-6-10-16)21(24(18)14-19(26)27)23-22(28)17(29)13-15-7-3-1-4-8-15/h1-12,17,29H,13-14H2,(H,23,28)(H,26,27)