2-(1-oxidanyl-1-oxidanylidene-pentan-2-yl)sulfanyl-1,3-benzothiazole-5-carboxylic acid

Systemtic Name: 2-(1-oxidanyl-1-oxidanylidene-pentan-2-yl)sulfanyl-1,3-benzothiazole-5-carboxylic acid Openeye Name: 2-(1-carboxybutylsulfanyl)-1,3-benzothiazole-5-carboxylic acid CAS Name: 2-[(1-hydroxy-1-oxopentan-2-yl)thio]-1,3-benzothiazole-5-carboxylic acid IUPAC Name: 2-(1-hydroxy-1-oxopentan-2-yl)sulfanyl-1,3-benzothiazole-5-carboxylic acid Traditional Name: 2-(1-carboxybutylthio)-1,3-benzothiazole-5-carboxylic acid Formula: C13H13NO4S2 MolecularWeight: 311.37662

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)O)SC1=NC2=C(S1)C=CC(=C2)C(=O)O

Isomeric SMILES

CCCC(C(=O)O)SC1=NC2=C(S1)C=CC(=C2)C(=O)O

InChI

InChI=1S/C13H13NO4S2/c1-2-3-10(12(17)18)20-13-14-8-6-7(11(15)16)4-5-9(8)19-13/h4-6,10H,2-3H2,1H3,(H,15,16)(H,17,18)