1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol

C24H21F3N4OS2 — CID 90353981

About 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol

1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol (PubChem CID 90353981) has the molecular formula C24H21F3N4OS2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
• PubChem CID: 90353981
• Molecular Formula: C24H21F3N4OS2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.11
• IUPAC Name: 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
• SMILES: CSc1ccc(C(C)(O)c2nc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cs2)cc1
• InChI: InChI=1S/C24H21F3N4OS2/c1-14-10-15(12-17(11-14)29-22-28-9-8-20(31-22)24(25,26)27)19-13-34-21(30-19)23(2,32)16-4-6-18(33-3)7-5-16/h4-13,32H,1-3H3,(H,28,29,31)
• InChIKey: XDHWTDLXIVSXLO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The IUPAC name of 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol (CID 90353981) is 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol.

What is the SMILES notation for 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The canonical SMILES for 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol is CSc1ccc(C(C)(O)c2nc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cs2)cc1.

What is the InChIKey of 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The InChIKey is XDHWTDLXIVSXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4OS2/c1-14-10-15(12-17(11-14)29-22-28-9-8-20(31-22)24(25,26)27)19-13-34-21(30-19)23(2,32)16-4-6-18(33-3)7-5-16/h4-13,32H,1-3H3,(H,28,29,31).

What are the key properties of 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol has a molecular weight of 502.59 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 90353981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).