6-chloro-N'-{5-methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1,2-oxazole-3-carbonyl}pyridine-3-carbohydrazide

• ChemBase ID: 86591
• Molecular Formular: C21H16ClN5O4S
• Molecular Mass: 469.90084
• Monoisotopic Mass: 469.0611527
• SMILES: n1c(c(c(o1)C)c1csc(n1)COc1ccccc1)C(=O)NNC(=O)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)NNC(=O)c1noc(c1c1csc(n1)COc1ccccc1)C
• InChI: InChI=1S/C21H16ClN5O4S/c1-12-18(15-11-32-17(24-15)10-30-14-5-3-2-4-6-14)19(27-31-12)21(29)26-25-20(28)13-7-8-16(22)23-9-13/h2-9,11H,10H2,1H3,(H,25,28)(H,26,29)
• InChIKey: ZFGKWYCLHGSKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N'-{5-methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1,2-oxazole-3-carbonyl}pyridine-3-carbohydrazide
• IUPAC Traditional name: 6-chloro-N'-{5-methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1,2-oxazole-3-carbonyl}pyridine-3-carbohydrazide
• Synonyms: N'3-[(6-chloro-3-pyridyl)carbonyl]-5-methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]isoxazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD00110411
• PubChem SID: 162073707
• PubChem CID: 2799507

CALCULATED PROPERTIES

• Acid pKa: 12.137829
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9769475
• LogD (pH = 7.4): 2.9769473
• Log P: 2.9769545
• Molar Refractivity: 118.9771 cm^3
• Polarizability: 45.348278 Å^3
• Polar Surface Area: 119.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true