6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C22H18ClF4N3O2S — CID 87252863

About 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 87252863) has the molecular formula C22H18ClF4N3O2S and a molecular weight of 499.92 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• PubChem CID: 87252863
• Molecular Formula: C22H18ClF4N3O2S
• Molecular Weight: 499.92 g/mol
• Exact Mass: 499.07
• IUPAC Name: 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• SMILES: CC(C)C1=C(C(=O)O)SC2=NC(C)(c3ccc(Cl)nc3)C(c3ccc(C(F)(F)F)c(F)c3)N21
• InChI: InChI=1S/C22H18ClF4N3O2S/c1-10(2)16-17(19(31)32)33-20-29-21(3,12-5-7-15(23)28-9-12)18(30(16)20)11-4-6-13(14(24)8-11)22(25,26)27/h4-10,18H,1-3H3,(H,31,32)
• InChIKey: VCCUBSTUIYWCLE-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.92
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?

The IUPAC name of 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 87252863) is 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?

The canonical SMILES for 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is CC(C)C1=C(C(=O)O)SC2=NC(C)(c3ccc(Cl)nc3)C(c3ccc(C(F)(F)F)c(F)c3)N21.

What is the InChIKey of 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?

The InChIKey is VCCUBSTUIYWCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O2S/c1-10(2)16-17(19(31)32)33-20-29-21(3,12-5-7-15(23)28-9-12)18(30(16)20)11-4-6-13(14(24)8-11)22(25,26)27/h4-10,18H,1-3H3,(H,31,32).

What are the key properties of 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?

6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 499.92 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-chloro-3-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 87252863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).