ethyl (E)-3-[4-[(4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)carbonylamino]phenyl]prop-2-enoate

Systemtic Name: ethyl (E)-3-[4-[(4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)carbonylamino]phenyl]prop-2-enoate Openeye Name: ethyl (E)-3-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]phenyl]prop-2-enoate CAS Name: (E)-3-[4-[[oxo-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)methyl]amino]phenyl]-2-propenoic acid ethyl ester IUPAC Name: ethyl (E)-3-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]phenyl]prop-2-enoate Traditional Name: (E)-3-[4-[(4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]phenyl]acrylic acid ethyl ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

CCOC(=O)/C=C/C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C21H20N2O4S/c1-2-27-20(25)10-5-14-3-7-16(8-4-14)22-21(26)15-6-9-18-17(13-15)23-19(24)11-12-28-18/h3-10,13H,2,11-12H2,1H3,(H,22,26)(H,23,24)/b10-5+