2-(5-nitro-6-propyl-1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanoic acid

Systemtic Name: 2-(5-nitro-6-propyl-1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanoic acid Openeye Name: 2-(5-nitro-6-propyl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanyl-butanoic acid CAS Name: 4-mercapto-2-(5-nitro-6-propyl-1,3-benzothiazol-2-yl)-4-oxobutanoic acid IUPAC Name: 2-(5-nitro-6-propyl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid Traditional Name: 4-keto-4-mercapto-2-(5-nitro-6-propyl-1,3-benzothiazol-2-yl)butyric acid Formula: C14H14N2O5S2 MolecularWeight: 354.40136

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC2=C(C=C1[N+](=O)[O-])N=C(S2)C(CC(=O)S)C(=O)O

Isomeric SMILES

CCCC1=CC2=C(C=C1[N+](=O)[O-])N=C(S2)C(CC(=O)S)C(=O)O

InChI

InChI=1S/C14H14N2O5S2/c1-2-3-7-4-11-9(6-10(7)16(20)21)15-13(23-11)8(14(18)19)5-12(17)22/h4,6,8H,2-3,5H2,1H3,(H,17,22)(H,18,19)