ethyl 4-[3-(8-chloranyl-1-oxidanylidene-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[3-(8-chloranyl-1-oxidanylidene-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate Openeye Name: ethyl 4-[3-(8-chloro-1-oxo-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate CAS Name: 4-[3-(8-chloro-1-oxo-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[3-(8-chloro-1-oxo-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylate Traditional Name: 4-[3-(8-chloro-1-keto-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-2-yl)propyl]piperazine-1-carboxylic acid ethyl ester Formula: C26H30ClN5O3S MolecularWeight: 528.0661

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)CCCN2C(=O)N3C(=N2)CC(SC4=C3C=CC(=C4)Cl)C5=CC=CC=C5

Isomeric SMILES

CCOC(=O)N1CCN(CC1)CCCN2C(=O)N3C(=N2)CC(SC4=C3C=CC(=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C26H30ClN5O3S/c1-2-35-26(34)30-15-13-29(14-16-30)11-6-12-31-25(33)32-21-10-9-20(27)17-23(21)36-22(18-24(32)28-31)19-7-4-3-5-8-19/h3-5,7-10,17,22H,2,6,11-16,18H2,1H3