methyl 4-[[N-cyano-N'-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamimidoyl]-ethynyl-amino]benzoate

Systemtic Name: methyl 4-[[N-cyano-N'-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamimidoyl]-ethynyl-amino]benzoate Openeye Name: methyl 4-[[N-cyano-N'-(2-thioxo-3H-1,3-benzothiazol-6-yl)carbamimidoyl]-ethynyl-amino]benzoate CAS Name: 4-[[(cyanoamino)-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)imino]methyl]-ethynylamino]benzoic acid methyl ester IUPAC Name: methyl 4-[[N-cyano-N'-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamimidoyl]-ethynylamino]benzoate Traditional Name: 4-[[N-cyano-N'-(2-thioxo-3H-1,3-benzothiazol-6-yl)amidino]-ethynyl-amino]benzoic acid methyl ester Formula: C19H13N5O2S2 MolecularWeight: 407.46882

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)N(C#C)C(=NC2=CC3=C(C=C2)NC(=S)S3)NC#N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)N(C#C)C(=NC2=CC3=C(C=C2)NC(=S)S3)NC#N

InChI

InChI=1S/C19H13N5O2S2/c1-3-24(14-7-4-12(5-8-14)17(25)26-2)18(21-11-20)22-13-6-9-15-16(10-13)28-19(27)23-15/h1,4-10H,2H3,(H,21,22)(H,23,27)