ethyl 2-[4-(phenylmethyl)phenyl]carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: ethyl 2-[4-(phenylmethyl)phenyl]carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: ethyl 2-(4-benzylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[oxo-[4-(phenylmethyl)phenyl]methyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(4-benzylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(4-benzylbenzoyl)imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid ethyl ester Formula: C27H22N2O3S MolecularWeight: 454.54018

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)C3=CC=C(C=C3)CC4=CC=CC=C4)S2)CC#C

Isomeric SMILES

CCOC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)C3=CC=C(C=C3)CC4=CC=CC=C4)S2)CC#C

InChI

InChI=1S/C27H22N2O3S/c1-3-16-29-23-15-14-22(26(31)32-4-2)18-24(23)33-27(29)28-25(30)21-12-10-20(11-13-21)17-19-8-6-5-7-9-19/h1,5-15,18H,4,16-17H2,2H3