ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate

C22H21F3N2O3S — CID 59295526

About ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate

ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate (PubChem CID 59295526) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate
• PubChem CID: 59295526
• Molecular Formula: C22H21F3N2O3S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.12
• IUPAC Name: ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(-c2ccc(C(F)(F)F)nc2)nc1CCCOCc1ccccc1
• InChI: InChI=1S/C22H21F3N2O3S/c1-2-30-21(28)19-17(9-6-12-29-14-15-7-4-3-5-8-15)27-20(31-19)16-10-11-18(26-13-16)22(23,24)25/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3
• InChIKey: BSIJAAHYPPRWKE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
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 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate (CID 59295526) is ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(C(F)(F)F)nc2)nc1CCCOCc1ccccc1.

What is the InChIKey of ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate?

The InChIKey is BSIJAAHYPPRWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-2-30-21(28)19-17(9-6-12-29-14-15-7-4-3-5-8-15)27-20(31-19)16-10-11-18(26-13-16)22(23,24)25/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3.

What are the key properties of ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate?

ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59295526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).