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

Systemtic Name: methyl 2-(3-butoxyphenyl)carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-(3-butoxybenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[(3-butoxyphenyl)-oxomethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-(3-butoxybenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(3-butoxybenzoyl)imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C23H22N2O4S MolecularWeight: 422.49678

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)C(=O)OC)CC#C

Isomeric SMILES

CCCCOC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)C(=O)OC)CC#C

InChI

InChI=1S/C23H22N2O4S/c1-4-6-13-29-18-9-7-8-16(14-18)21(26)24-23-25(12-5-2)19-11-10-17(22(27)28-3)15-20(19)30-23/h2,7-11,14-15H,4,6,12-13H2,1,3H3