ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate

C26H25F3N2O4S2 — CID 143328787

About ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate

ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate (PubChem CID 143328787) has the molecular formula C26H25F3N2O4S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate
• PubChem CID: 143328787
• Molecular Formula: C26H25F3N2O4S2
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.12
• IUPAC Name: ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate
• SMILES: CCOC(=O)Cc1ccc(-c2csc(Nc3ccc(OCCOC4=CC=CCC4)c(C(F)(F)F)c3)n2)s1
• InChI: InChI=1S/C26H25F3N2O4S2/c1-2-33-24(32)15-19-9-11-23(37-19)21-16-36-25(31-21)30-17-8-10-22(20(14-17)26(27,28)29)35-13-12-34-18-6-4-3-5-7-18/h3-4,6,8-11,14,16H,2,5,7,12-13,15H2,1H3,(H,30,31)
• InChIKey: LRVRBOMCFYQTJA-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate (CID 143328787) is ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate?

The canonical SMILES for ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate is CCOC(=O)Cc1ccc(-c2csc(Nc3ccc(OCCOC4=CC=CCC4)c(C(F)(F)F)c3)n2)s1.

What is the InChIKey of ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate?

The InChIKey is LRVRBOMCFYQTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S2/c1-2-33-24(32)15-19-9-11-23(37-19)21-16-36-25(31-21)30-17-8-10-22(20(14-17)26(27,28)29)35-13-12-34-18-6-4-3-5-7-18/h3-4,6,8-11,14,16H,2,5,7,12-13,15H2,1H3,(H,30,31).

What are the key properties of ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate?

ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate has a molecular weight of 550.62 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2-[4-(2-cyclohexa-1,3-dien-1-yloxyethoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetate is sourced from PubChem (CID 143328787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).