ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate

C26H29F3N2O4S — CID 58791244

About ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate

ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate (PubChem CID 58791244) has the molecular formula C26H29F3N2O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate
• PubChem CID: 58791244
• Molecular Formula: C26H29F3N2O4S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.18
• IUPAC Name: ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate
• SMILES: CCCCCOc1ccc(Nc2nc(-c3ccc(OCC(=O)OCC)cc3)c(C)s2)cc1C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O4S/c1-4-6-7-14-34-22-13-10-19(15-21(22)26(27,28)29)30-25-31-24(17(3)36-25)18-8-11-20(12-9-18)35-16-23(32)33-5-2/h8-13,15H,4-7,14,16H2,1-3H3,(H,30,31)
• InChIKey: WASIXXMRFINIDC-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate (CID 58791244) is ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate is CCCCCOc1ccc(Nc2nc(-c3ccc(OCC(=O)OCC)cc3)c(C)s2)cc1C(F)(F)F.

What is the InChIKey of ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate?

The InChIKey is WASIXXMRFINIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4S/c1-4-6-7-14-34-22-13-10-19(15-21(22)26(27,28)29)30-25-31-24(17(3)36-25)18-8-11-20(12-9-18)35-16-23(32)33-5-2/h8-13,15H,4-7,14,16H2,1-3H3,(H,30,31).

What are the key properties of ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate?

ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate has a molecular weight of 522.59 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate is sourced from PubChem (CID 58791244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).