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

Systemtic Name: phenethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 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 phenethyl ester IUPAC Name: phenethyl 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 phenethyl ester Formula: C27H25N3O3S2 MolecularWeight: 503.6357

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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)OCCC4=CC=CC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=S)NC(=O)CCC(=O)OCCC4=CC=CC=C4

InChI

InChI=1S/C27H25N3O3S2/c1-18-7-12-22-23(17-18)35-26(29-22)20-8-10-21(11-9-20)28-27(34)30-24(31)13-14-25(32)33-16-15-19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H2,28,30,31,34)