3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 191138
• Molecular Formular: C18H11NO5S
• Molecular Mass: 353.34864
• Monoisotopic Mass: 353.03579346
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)O)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(C)c(O)ccc2c(=O)c1c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H11NO5S/c1-8-11(20)7-6-9-14(21)13(16(18(22)23)24-15(8)9)17-19-10-4-2-3-5-12(10)25-17/h2-7,20H,1H3,(H,22,23)
• InChIKey: ZHQHAIICYXQHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid

Database IDs

• PubChem SID: 164247048
• PubChem CID: 5522932

CALCULATED PROPERTIES

• Acid pKa: 1.6394246
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.25701597
• LogD (pH = 7.4): -0.4721499
• Log P: 3.6928217
• Molar Refractivity: 90.6155 cm^3
• Polarizability: 35.328705 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds