2-phenyl-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

• ChemBase ID: 117330
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: n1c2C(C(=O)O)CCc2sc1c1ccccc1
• Canonical SMILES: OC(=O)C1CCc2c1nc(s2)c1ccccc1
• InChI: InChI=1S/C13H11NO2S/c15-13(16)9-6-7-10-11(9)14-12(17-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
• InChIKey: AEAIEXCUUWOBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-phenyl-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
• Synonyms: 2-Phenyl-5,6-dihydro-4H-cyclopentathiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11007755
• PubChem SID: 162102094
• PubChem CID: 45496555

CALCULATED PROPERTIES

• Acid pKa: 4.4809937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3448114
• LogD (pH = 7.4): 0.57854855
• Log P: 3.4055285
• Molar Refractivity: 75.0552 cm^3
• Polarizability: 25.528425 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.469

Product Information

• Purity: 95+%