2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

C22H17ClFN3O3S2 — CID 55722698

About 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55722698) has the molecular formula C22H17ClFN3O3S2 and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 55722698
• Molecular Formula: C22H17ClFN3O3S2
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.04
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(F)cc1-c1csc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)n1
• InChI: InChI=1S/C22H17ClFN3O3S2/c1-12-20(32-19(25-12)10-30-15-6-3-13(23)4-7-15)21(28)27-22-26-17(11-31-22)16-9-14(24)5-8-18(16)29-2/h3-9,11H,10H2,1-2H3,(H,26,27,28)
• InChIKey: UQNVHVOHSUKRKB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55722698) is 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(F)cc1-c1csc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)n1.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is UQNVHVOHSUKRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O3S2/c1-12-20(32-19(25-12)10-30-15-6-3-13(23)4-7-15)21(28)27-22-26-17(11-31-22)16-9-14(24)5-8-18(16)29-2/h3-9,11H,10H2,1-2H3,(H,26,27,28).

What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?

2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 489.98 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55722698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).