3-phenylpropyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiocarbamoylamino]butyric acid 3-phenylpropyl ester Formula: C28H27N3O3S2 MolecularWeight: 517.66228

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=S)NC(=O)CCC(=O)OCCCC4=CC=CC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=S)NC(=O)CCC(=O)OCCCC4=CC=CC=C4

InChI

InChI=1S/C28H27N3O3S2/c1-19-9-14-23-24(18-19)36-27(30-23)21-10-12-22(13-11-21)29-28(35)31-25(32)15-16-26(33)34-17-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-14,18H,5,8,15-17H2,1H3,(H2,29,31,32,35)