methyl 2-(3,5-dinitrophenyl)carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-(3,5-dinitrophenyl)carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-(3,5-dinitrobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[(3,5-dinitrophenyl)-oxomethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-(3,5-dinitrobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(3,5-dinitrobenzoyl)imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C19H12N4O7S MolecularWeight: 440.38618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H12N4O7S/c1-3-6-21-15-5-4-11(18(25)30-2)9-16(15)31-19(21)20-17(24)12-7-13(22(26)27)10-14(8-12)23(28)29/h1,4-5,7-10H,6H2,2H3