[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

C21H16FN3O3S2 — CID 16605270

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 16605270) has the molecular formula C21H16FN3O3S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
• PubChem CID: 16605270
• Molecular Formula: C21H16FN3O3S2
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.06
• IUPAC Name: [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(-c2ccccn2)sc1C(=O)OCc1csc(COc2ccc(F)cc2)n1
• InChI: InChI=1S/C21H16FN3O3S2/c1-13-19(30-20(24-13)17-4-2-3-9-23-17)21(26)28-10-15-12-29-18(25-15)11-27-16-7-5-14(22)6-8-16/h2-9,12H,10-11H2,1H3
• InChIKey: LQPBQMXXWKESPY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 74.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?

The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (CID 16605270) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?

The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccn2)sc1C(=O)OCc1csc(COc2ccc(F)cc2)n1.

What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?

The InChIKey is LQPBQMXXWKESPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S2/c1-13-19(30-20(24-13)17-4-2-3-9-23-17)21(26)28-10-15-12-29-18(25-15)11-27-16-7-5-14(22)6-8-16/h2-9,12H,10-11H2,1H3.

What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16605270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).