3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one

C27H28F3NO3S — CID 58230308

About 3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one

3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one (PubChem CID 58230308) has the molecular formula C27H28F3NO3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one
• PubChem CID: 58230308
• Molecular Formula: C27H28F3NO3S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.17
• IUPAC Name: 3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one
• SMILES: CCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCC(=O)c1ccc(OC(C)(C)C(C)=O)c(C)c1
• InChI: InChI=1S/C27H28F3NO3S/c1-6-21-24(35-25(31-21)18-7-10-20(11-8-18)27(28,29)30)14-12-22(33)19-9-13-23(16(2)15-19)34-26(4,5)17(3)32/h7-11,13,15H,6,12,14H2,1-5H3
• InChIKey: PUDSVSLYOMWGID-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 56.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one (CID 58230308) is 3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one.

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

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

What is the InChIKey of 3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one?

The InChIKey is PUDSVSLYOMWGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3S/c1-6-21-24(35-25(31-21)18-7-10-20(11-8-18)27(28,29)30)14-12-22(33)19-9-13-23(16(2)15-19)34-26(4,5)17(3)32/h7-11,13,15H,6,12,14H2,1-5H3.

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

3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one has a molecular weight of 503.59 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 58230308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).