2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid

C24H24F3NO3S2 — CID 10141498

About 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid (PubChem CID 10141498) has the molecular formula C24H24F3NO3S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid
• PubChem CID: 10141498
• Molecular Formula: C24H24F3NO3S2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.11
• IUPAC Name: 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid
• SMILES: Cc1cc(SC(C)(C)c2cnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OC(C)(C)C(=O)O
• InChI: InChI=1S/C24H24F3NO3S2/c1-14-12-17(10-11-18(14)31-22(2,3)21(29)30)33-23(4,5)19-13-28-20(32-19)15-6-8-16(9-7-15)24(25,26)27/h6-13H,1-5H3,(H,29,30)
• InChIKey: HQHRFQAEWBBOAE-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid (CID 10141498) is 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid is Cc1cc(SC(C)(C)c2cnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OC(C)(C)C(=O)O.

What is the InChIKey of 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid?

The InChIKey is HQHRFQAEWBBOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3S2/c1-14-12-17(10-11-18(14)31-22(2,3)21(29)30)33-23(4,5)19-13-28-20(32-19)15-6-8-16(9-7-15)24(25,26)27/h6-13H,1-5H3,(H,29,30).

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

2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid has a molecular weight of 495.59 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 10141498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).