2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid

• ChemBase ID: 5629
• Molecular Formular: C14H9NO7S
• Molecular Mass: 335.28876
• Monoisotopic Mass: 335.00997263
• SMILES: c12c3C(=O)N(CC(=O)O)S(=O)(=O)c3c(C(=O)O)cc1cccc2
• Canonical SMILES: OC(=O)CN1C(=O)c2c(S1(=O)=O)c(cc1c2cccc1)C(=O)O
• InChI: InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
• InChIKey: ZTJGXDGAXGWOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(carboxymethyl)-1,3,3-trioxo-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid
• Synonyms: 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE

Database IDs

• PubChem SID: 99444471; 160969056
• PubChem CID: 11660035

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7993042
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.999184
• LogD (pH = 7.4): -6.2077475
• Log P: 0.79753256
• Molar Refractivity: 77.082 cm^3
• Polarizability: 30.769796 Å^3
• Polar Surface Area: 129.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -3.32
• Solubility (Water): 1.62e-01 g/l

DETAILS

DrugBank - DB08000

Drug information: experimental