2,6-dichloro-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pyridine

• ChemBase ID: 86880
• Molecular Formular: C16H10Cl2N2O2S
• Molecular Mass: 365.2338
• Monoisotopic Mass: 363.98400393
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)scc1c1ccc2c(c1)OCCO2
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1scc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H10Cl2N2O2S/c17-14-6-10(7-15(18)20-14)16-19-11(8-23-16)9-1-2-12-13(5-9)22-4-3-21-12/h1-2,5-8H,3-4H2
• InChIKey: KBAHJELNHFAREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pyridine
• IUPAC Traditional name: 2,6-dichloro-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pyridine
• Synonyms: 2,6-dichloro-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pyridine

Database IDs

• MDL Number: MFCD01934883
• PubChem SID: 162073996
• PubChem CID: 2800654

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.63375
• LogD (pH = 7.4): 4.6337876
• Log P: 4.633788
• Molar Refractivity: 101.6649 cm^3
• Polarizability: 36.62103 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true