methyl 4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate

Systemtic Name: methyl 4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate Openeye Name: methyl 4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate CAS Name: 4-[[[(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylamino)-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate Traditional Name: 4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylthiocarbamoylcarbamoyl)benzoic acid methyl ester Formula: C21H17N3O3S2 MolecularWeight: 423.50798

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=NC3=C(S2)CCC4=CC=CC=C43

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=NC3=C(S2)CCC4=CC=CC=C43

InChI

InChI=1S/C21H17N3O3S2/c1-27-19(26)14-8-6-13(7-9-14)18(25)23-20(28)24-21-22-17-15-5-3-2-4-12(15)10-11-16(17)29-21/h2-9H,10-11H2,1H3,(H2,22,23,24,25,28)