5-({[4-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]sulfanyl}methyl)furan-2-carboxylic acid

• ChemBase ID: 115348
• Molecular Formular: C16H11NO5S2
• Molecular Mass: 361.39224
• Monoisotopic Mass: 361.00786446
• SMILES: n1c(scc1c1cc2c(OCO2)cc1)SCc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1scc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11NO5S2/c18-15(19)13-4-2-10(22-13)6-23-16-17-11(7-24-16)9-1-3-12-14(5-9)21-8-20-12/h1-5,7H,6,8H2,(H,18,19)
• InChIKey: KHTJKBYMTRWMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[4-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]sulfanyl}methyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-({[4-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]sulfanyl}methyl)furan-2-carboxylic acid
• Synonyms: 5-({[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]thio}methyl)-2-furoic acid

Database IDs

• MDL Number: MFCD16652873
• PubChem SID: 162099967
• PubChem CID: 33676976

CALCULATED PROPERTIES

• Acid pKa: 3.1162581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.346689
• LogD (pH = 7.4): 0.24418975
• Log P: 3.7034333
• Molar Refractivity: 88.3701 cm^3
• Polarizability: 35.28376 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.252

Product Information

• Purity: 95+%