2-[5-oxidanylidene-3-phenyl-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-thiazepin-4-yl]ethanoic acid

Systemtic Name: 2-[5-oxidanylidene-3-phenyl-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-thiazepin-4-yl]ethanoic acid Openeye Name: 2-[6-(benzyloxycarbonylamino)-5-oxo-3-phenyl-2,3-dihydro-1,4-thiazepin-4-yl]acetic acid CAS Name: 2-[5-oxo-3-phenyl-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-thiazepin-4-yl]acetic acid IUPAC Name: 2-[5-oxo-3-phenyl-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-thiazepin-4-yl]acetic acid Traditional Name: 2-[6-(benzyloxycarbonylamino)-5-keto-3-phenyl-2,3-dihydro-1,4-thiazepin-4-yl]acetic acid Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(C(=O)C(=CS1)NC(=O)OCC2=CC=CC=C2)CC(=O)O)C3=CC=CC=C3

Isomeric SMILES

C1C(N(C(=O)C(=CS1)NC(=O)OCC2=CC=CC=C2)CC(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C21H20N2O5S/c24-19(25)11-23-18(16-9-5-2-6-10-16)14-29-13-17(20(23)26)22-21(27)28-12-15-7-3-1-4-8-15/h1-10,13,18H,11-12,14H2,(H,22,27)(H,24,25)