3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid hydrate

Systemtic Name: 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid hydrate Openeye Name: 3-[(2-isopropylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid hydrate CAS Name: 3-[[2-(propan-2-ylthio)-1,3-benzothiazol-6-yl]amino]propanoic acid hydrate IUPAC Name: 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid hydrate Traditional Name: 3-[[2-(isopropylthio)-1,3-benzothiazol-6-yl]amino]propionic acid hydrate Formula: C13H18N2O3S2 MolecularWeight: 314.42362

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC1=NC2=C(S1)C=C(C=C2)NCCC(=O)O.O

Isomeric SMILES

CC(C)SC1=NC2=C(S1)C=C(C=C2)NCCC(=O)O.O

InChI

InChI=1S/C13H16N2O2S2.H2O/c1-8(2)18-13-15-10-4-3-9(7-11(10)19-13)14-6-5-12(16)17;/h3-4,7-8,14H,5-6H2,1-2H3,(H,16,17);1H2