2-[2-({[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-chloro-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 236521
• Molecular Formular: C19H15ClN4O4S
• Molecular Mass: 430.8648
• Monoisotopic Mass: 430.05025366
• SMILES: c1(n(c2c(n1)ccc(c2)Cl)CCO)CSc1oc(nn1)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCn1c(CSc2nnc(o2)c2ccc3c(c2)OCO3)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H15ClN4O4S/c20-12-2-3-13-14(8-12)24(5-6-25)17(21-13)9-29-19-23-22-18(28-19)11-1-4-15-16(7-11)27-10-26-15/h1-4,7-8,25H,5-6,9-10H2
• InChIKey: XSQLPUYGIDBRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-chloro-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-({[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-chloro-1,3-benzodiazol-1-yl]ethanol
• Synonyms: 2-[2-({[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-chloro-1H-1,3-benzodiazol-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD05566459
• PubChem SID: 164292431
• PubChem CID: 4875998

CALCULATED PROPERTIES

• Acid pKa: 15.453938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.731422
• LogD (pH = 7.4): 2.824009
• Log P: 2.825339
• Molar Refractivity: 119.0758 cm^3
• Polarizability: 43.1437 Å^3
• Polar Surface Area: 95.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%