ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate

C20H21F3N2O2S — CID 143872470

About ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate

ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate (PubChem CID 143872470) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate
• PubChem CID: 143872470
• Molecular Formula: C20H21F3N2O2S
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.13
• IUPAC Name: ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate
• SMILES: C/C=C(\C=N\CCCc1nc(-c2cccc(C(F)(F)F)c2)cs1)C(=O)OCC
• InChI: InChI=1S/C20H21F3N2O2S/c1-3-14(19(26)27-4-2)12-24-10-6-9-18-25-17(13-28-18)15-7-5-8-16(11-15)20(21,22)23/h3,5,7-8,11-13H,4,6,9-10H2,1-2H3/b14-3+,24-12+
• InChIKey: VBPMECJVZWJMBD-DSHLOAPPSA-N
• XLogP: 5.34
• TPSA: 51.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate?

The IUPAC name of ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate (CID 143872470) is ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate.

What is the SMILES notation for ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate?

The canonical SMILES for ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate is C/C=C(\C=N\CCCc1nc(-c2cccc(C(F)(F)F)c2)cs1)C(=O)OCC.

What is the InChIKey of ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate?

The InChIKey is VBPMECJVZWJMBD-DSHLOAPPSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c1-3-14(19(26)27-4-2)12-24-10-6-9-18-25-17(13-28-18)15-7-5-8-16(11-15)20(21,22)23/h3,5,7-8,11-13H,4,6,9-10H2,1-2H3/b14-3+,24-12+.

What are the key properties of ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate?

ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate has a molecular weight of 410.46 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate is sourced from PubChem (CID 143872470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).