2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid

C27H29F3N2O5S — CID 68539042

About 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid

2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 68539042) has the molecular formula C27H29F3N2O5S and a molecular weight of 550.60 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 68539042
• Molecular Formula: C27H29F3N2O5S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.17
• IUPAC Name: 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
• SMILES: CC1(C)OCC(C)(c2ncc(-c3ccc(OCCCCOc4ccccc4)c(C(F)(F)F)c3)s2)N1C(=O)O
• InChI: InChI=1S/C27H29F3N2O5S/c1-25(2)32(24(33)34)26(3,17-37-25)23-31-16-22(38-23)18-11-12-21(20(15-18)27(28,29)30)36-14-8-7-13-35-19-9-5-4-6-10-19/h4-6,9-12,15-16H,7-8,13-14,17H2,1-3H3,(H,33,34)
• InChIKey: UPAAMRHIMRTCPD-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid?

The IUPAC name of 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid (CID 68539042) is 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid.

What is the SMILES notation for 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid?

The canonical SMILES for 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(C)(c2ncc(-c3ccc(OCCCCOc4ccccc4)c(C(F)(F)F)c3)s2)N1C(=O)O.

What is the InChIKey of 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid?

The InChIKey is UPAAMRHIMRTCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5S/c1-25(2)32(24(33)34)26(3,17-37-25)23-31-16-22(38-23)18-11-12-21(20(15-18)27(28,29)30)36-14-8-7-13-35-19-9-5-4-6-10-19/h4-6,9-12,15-16H,7-8,13-14,17H2,1-3H3,(H,33,34).

What are the key properties of 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid?

2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 550.60 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 68539042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).