4-(1,2,3-thiadiazol-4-yl)phenyl 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 85975
• Molecular Formular: C14H7Cl2N3O2S
• Molecular Mass: 352.19528
• Monoisotopic Mass: 350.96360284
• SMILES: n1nc(cs1)c1ccc(cc1)OC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Oc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C14H7Cl2N3O2S/c15-12-5-9(6-13(16)17-12)14(20)21-10-3-1-8(2-4-10)11-7-22-19-18-11/h1-7H
• InChIKey: QCDMFEMYUSKMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)phenyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)phenyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: 4-(1,2,3-thiadiazol-4-yl)phenyl 2,6-dichloroisonicotinate

Database IDs

• MDL Number: MFCD00207761
• PubChem SID: 162073091
• PubChem CID: 2796993

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6872654
• LogD (pH = 7.4): 4.687266
• Log P: 4.687266
• Molar Refractivity: 86.4984 cm^3
• Polarizability: 33.402317 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true