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

Systemtic Name: 2-[5-oxidanylidene-2-[(3-phenyl-2-sulfanyl-propanoyl)amino]-1,4-thiazepin-4-yl]ethanoic acid Openeye Name: 2-[5-oxo-2-[(3-phenyl-2-sulfanyl-propanoyl)amino]-1,4-thiazepin-4-yl]acetic acid CAS Name: 2-[2-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-5-oxo-1,4-thiazepin-4-yl]acetic acid IUPAC Name: 2-[5-oxo-2-[(3-phenyl-2-sulfanylpropanoyl)amino]-1,4-thiazepin-4-yl]acetic acid Traditional Name: 2-[5-keto-2-[(2-mercapto-3-phenyl-propanoyl)amino]-1,4-thiazepin-4-yl]acetic acid Formula: C16H16N2O4S2 MolecularWeight: 364.43924

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC2=CN(C(=O)C=CS2)CC(=O)O)S

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)NC2=CN(C(=O)C=CS2)CC(=O)O)S

InChI

InChI=1S/C16H16N2O4S2/c19-14-6-7-24-13(9-18(14)10-15(20)21)17-16(22)12(23)8-11-4-2-1-3-5-11/h1-7,9,12,23H,8,10H2,(H,17,22)(H,20,21)