3-[(2-tert-butyl-5-methyl-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid

Systemtic Name: 3-[(2-tert-butyl-5-methyl-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid Openeye Name: 3-[(2-tert-butyl-5-methyl-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid CAS Name: 3-[[[(2-tert-butyl-5-methyl-1,3-benzothiazol-6-yl)amino]-sulfanylidenemethyl]thio]propanoic acid IUPAC Name: 3-[(2-tert-butyl-5-methyl-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid Traditional Name: 3-[(2-tert-butyl-5-methyl-1,3-benzothiazol-6-yl)thiocarbamoylthio]propionic acid Formula: C16H20N2O2S3 MolecularWeight: 368.5372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1NC(=S)SCCC(=O)O)SC(=N2)C(C)(C)C

Isomeric SMILES

CC1=CC2=C(C=C1NC(=S)SCCC(=O)O)SC(=N2)C(C)(C)C

InChI

InChI=1S/C16H20N2O2S3/c1-9-7-11-12(23-14(17-11)16(2,3)4)8-10(9)18-15(21)22-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,21)(H,19,20)