methyl 2-[(5-nitro-1-benzothiophen-2-yl)carbonylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-[(5-nitro-1-benzothiophen-2-yl)carbonylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-(5-nitrobenzothiophene-2-carbonyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[(5-nitro-1-benzothiophen-2-yl)-oxomethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-(5-nitro-1-benzothiophene-2-carbonyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(5-nitrobenzothiophene-2-carbonyl)imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C21H13N3O5S2 MolecularWeight: 451.47502

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-])S2)CC#C

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-])S2)CC#C

InChI

InChI=1S/C21H13N3O5S2/c1-3-8-23-15-6-4-12(20(26)29-2)10-17(15)31-21(23)22-19(25)18-11-13-9-14(24(27)28)5-7-16(13)30-18/h1,4-7,9-11H,8H2,2H3