2,6-dichloro-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]pyridine

• ChemBase ID: 86365
• Molecular Formular: C17H12Cl2N2O2S
• Molecular Mass: 379.26038
• Monoisotopic Mass: 377.99965399
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)scc1c1cc2c(cc1)OCCCO2
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1scc(n1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H12Cl2N2O2S/c18-15-7-11(8-16(19)21-15)17-20-12(9-24-17)10-2-3-13-14(6-10)23-5-1-4-22-13/h2-3,6-9H,1,4-5H2
• InChIKey: NOLMDEKZGCVXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]pyridine
• IUPAC Traditional name: 2,6-dichloro-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]pyridine
• Synonyms: 2,6-dichloro-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]pyridine

Database IDs

• MDL Number: MFCD01765051
• PubChem SID: 162073481
• PubChem CID: 2798613

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.69371
• LogD (pH = 7.4): 4.6937475
• Log P: 4.693748
• Molar Refractivity: 106.5303 cm^3
• Polarizability: 38.45786 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true