ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate

C21H25F3N2O3S — CID 58792028

About ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate

ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 58792028) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate
• PubChem CID: 58792028
• Molecular Formula: C21H25F3N2O3S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.15
• IUPAC Name: ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate
• SMILES: CCCCCOc1ccc(Nc2nc(C3(C(=O)OCC)CC3)cs2)cc1C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O3S/c1-3-5-6-11-29-16-8-7-14(12-15(16)21(22,23)24)25-19-26-17(13-30-19)20(9-10-20)18(27)28-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,25,26)
• InChIKey: PFGYXXHAJMPQPG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	6.07
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 ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate (CID 58792028) is ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate is CCCCCOc1ccc(Nc2nc(C3(C(=O)OCC)CC3)cs2)cc1C(F)(F)F.

What is the InChIKey of ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate?

The InChIKey is PFGYXXHAJMPQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-3-5-6-11-29-16-8-7-14(12-15(16)21(22,23)24)25-19-26-17(13-30-19)20(9-10-20)18(27)28-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,25,26).

What are the key properties of ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate?

ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58792028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).