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

Systemtic Name: 4-oxidanylidene-4-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic acid hydrate Openeye Name: 4-oxo-4-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic acid hydrate CAS Name: 4-oxo-4-[[2-(propylthio)-1,3-benzothiazol-6-yl]amino]butanoic acid hydrate IUPAC Name: 4-oxo-4-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic acid hydrate Traditional Name: 4-keto-4-[[2-(propylthio)-1,3-benzothiazol-6-yl]amino]butyric acid hydrate Formula: C14H18N2O4S2 MolecularWeight: 342.43372

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)CCC(=O)O.O

Isomeric SMILES

CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)CCC(=O)O.O

InChI

InChI=1S/C14H16N2O3S2.H2O/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19;/h3-4,8H,2,5-7H2,1H3,(H,15,17)(H,18,19);1H2