2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

C21H21F3N2O3S2 — CID 58791490

About 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (PubChem CID 58791490) has the molecular formula C21H21F3N2O3S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
• PubChem CID: 58791490
• Molecular Formula: C21H21F3N2O3S2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.09
• IUPAC Name: 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
• SMILES: CCCCCOc1ccc(Nc2nc(-c3ccc(CC(=O)O)s3)cs2)cc1C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3S2/c1-2-3-4-9-29-17-7-5-13(10-15(17)21(22,23)24)25-20-26-16(12-30-20)18-8-6-14(31-18)11-19(27)28/h5-8,10,12H,2-4,9,11H2,1H3,(H,25,26)(H,27,28)
• InChIKey: VLSNIWLWSOYNJQ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
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-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?

The IUPAC name of 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (CID 58791490) is 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?

The canonical SMILES for 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is CCCCCOc1ccc(Nc2nc(-c3ccc(CC(=O)O)s3)cs2)cc1C(F)(F)F.

What is the InChIKey of 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?

The InChIKey is VLSNIWLWSOYNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S2/c1-2-3-4-9-29-17-7-5-13(10-15(17)21(22,23)24)25-20-26-16(12-30-20)18-8-6-14(31-18)11-19(27)28/h5-8,10,12H,2-4,9,11H2,1H3,(H,25,26)(H,27,28).

What are the key properties of 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?

2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid has a molecular weight of 470.54 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 58791490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).