1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H16F4N4OS — CID 90547614

About 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 90547614) has the molecular formula C21H16F4N4OS and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 90547614
• Molecular Formula: C21H16F4N4OS
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.10
• IUPAC Name: 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: Cc1c(CNC(=O)Nc2ccccc2C(F)(F)F)sc2nc(-c3ccc(F)cc3)cn12
• InChI: InChI=1S/C21H16F4N4OS/c1-12-18(10-26-19(30)27-16-5-3-2-4-15(16)21(23,24)25)31-20-28-17(11-29(12)20)13-6-8-14(22)9-7-13/h2-9,11H,10H2,1H3,(H2,26,27,30)
• InChIKey: OROPXHQVSCDZGN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 58.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 90547614) is 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1c(CNC(=O)Nc2ccccc2C(F)(F)F)sc2nc(-c3ccc(F)cc3)cn12.

What is the InChIKey of 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is OROPXHQVSCDZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4OS/c1-12-18(10-26-19(30)27-16-5-3-2-4-15(16)21(23,24)25)31-20-28-17(11-29(12)20)13-6-8-14(22)9-7-13/h2-9,11H,10H2,1H3,(H2,26,27,30).

What are the key properties of 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 448.45 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90547614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).