ethyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C29H25N3O2S3 MolecularWeight: 543.7227

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)C4=NC5=C(S4)C=C(C=C5)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)C4=NC5=C(S4)C=C(C=C5)C

InChI

InChI=1S/C29H25N3O2S3/c1-3-34-28(33)23-17-22(16-19-7-5-4-6-8-19)36-27(23)32-29(35)30-21-12-10-20(11-13-21)26-31-24-14-9-18(2)15-25(24)37-26/h4-15,17H,3,16H2,1-2H3,(H2,30,32,35)