methyl 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioylamino]butanoate

Systemtic Name: methyl 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioylamino]butanoate Openeye Name: methyl 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioylamino]butanoate CAS Name: 4-[[[4-(1,3-benzothiazol-2-ylmethyl)anilino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioylamino]butanoate Traditional Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]thiocarbamoylamino]butyric acid methyl ester Formula: C20H21N3O2S2 MolecularWeight: 399.52964

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NC1=CC=C(C=C1)CC2=NC3=CC=CC=C3S2

Isomeric SMILES

COC(=O)CCCNC(=S)NC1=CC=C(C=C1)CC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H21N3O2S2/c1-25-19(24)7-4-12-21-20(26)22-15-10-8-14(9-11-15)13-18-23-16-5-2-3-6-17(16)27-18/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H2,21,22,26)