2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol

C21H28F3NO3S — CID 143622049

About 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol

2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (PubChem CID 143622049) has the molecular formula C21H28F3NO3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
• PubChem CID: 143622049
• Molecular Formula: C21H28F3NO3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.17
• IUPAC Name: 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
• SMILES: CCCCCOCCOc1ccc(-c2cnc(C(C)(C)CO)s2)cc1C(F)(F)F
• InChI: InChI=1S/C21H28F3NO3S/c1-4-5-6-9-27-10-11-28-17-8-7-15(12-16(17)21(22,23)24)18-13-25-19(29-18)20(2,3)14-26/h7-8,12-13,26H,4-6,9-11,14H2,1-3H3
• InChIKey: VSMNSFJOTIZOIP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?

The IUPAC name of 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol (CID 143622049) is 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol.

What is the SMILES notation for 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?

The canonical SMILES for 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is CCCCCOCCOc1ccc(-c2cnc(C(C)(C)CO)s2)cc1C(F)(F)F.

What is the InChIKey of 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?

The InChIKey is VSMNSFJOTIZOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO3S/c1-4-5-6-9-27-10-11-28-17-8-7-15(12-16(17)21(22,23)24)18-13-25-19(29-18)20(2,3)14-26/h7-8,12-13,26H,4-6,9-11,14H2,1-3H3.

What are the key properties of 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol?

2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol has a molecular weight of 431.52 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol is sourced from PubChem (CID 143622049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).