4-[[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]amino]butanoic acid hydrate

Systemtic Name: 4-[[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]amino]butanoic acid hydrate Openeye Name: 4-[(2-isobutylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic acid hydrate CAS Name: 4-[[2-(2-methylpropylthio)-1,3-benzothiazol-6-yl]amino]butanoic acid hydrate IUPAC Name: 4-[[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]amino]butanoic acid hydrate Traditional Name: 4-[[2-(isobutylthio)-1,3-benzothiazol-6-yl]amino]butyric acid hydrate Formula: C15H22N2O3S2 MolecularWeight: 342.47678

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=NC2=C(S1)C=C(C=C2)NCCCC(=O)O.O

Isomeric SMILES

CC(C)CSC1=NC2=C(S1)C=C(C=C2)NCCCC(=O)O.O

InChI

InChI=1S/C15H20N2O2S2.H2O/c1-10(2)9-20-15-17-12-6-5-11(8-13(12)21-15)16-7-3-4-14(18)19;/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,18,19);1H2