2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol

C26H30F3NO3S — CID 165402206

About 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol

2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol (PubChem CID 165402206) has the molecular formula C26H30F3NO3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol
• PubChem CID: 165402206
• Molecular Formula: C26H30F3NO3S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.19
• IUPAC Name: 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol
• SMILES: CCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCC(O)c1ccc(OC(C)(C)CO)c(C)c1
• InChI: InChI=1S/C26H30F3NO3S/c1-5-20-23(34-24(30-20)17-6-9-19(10-7-17)26(27,28)29)13-11-21(32)18-8-12-22(16(2)14-18)33-25(3,4)15-31/h6-10,12,14,21,31-32H,5,11,13,15H2,1-4H3
• InChIKey: JCAPEYFCYPEBLQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 62.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol?

The IUPAC name of 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol (CID 165402206) is 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol.

What is the SMILES notation for 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol?

The canonical SMILES for 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol is CCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCC(O)c1ccc(OC(C)(C)CO)c(C)c1.

What is the InChIKey of 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol?

The InChIKey is JCAPEYFCYPEBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3S/c1-5-20-23(34-24(30-20)17-6-9-19(10-7-17)26(27,28)29)13-11-21(32)18-8-12-22(16(2)14-18)33-25(3,4)15-31/h6-10,12,14,21,31-32H,5,11,13,15H2,1-4H3.

What are the key properties of 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol?

2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol has a molecular weight of 493.59 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 165402206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).