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

C20H21F3N2O2S — CID 143872470

IUPACethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate
SMILESC/C=C(\C=N\CCCc1nc(-c2cccc(C(F)(F)F)c2)cs1)C(=O)OCC
InChIInChI=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+
InChIKeyVBPMECJVZWJMBD-DSHLOAPPSA-N
MW410.46 g/mol
LogP5.34
Rot. Bonds8

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 Nameethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate
PubChem CID143872470
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Nameethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate
SMILESC/C=C(\C=N\CCCc1nc(-c2cccc(C(F)(F)F)c2)cs1)C(=O)OCC
InChIInChI=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+
InChIKeyVBPMECJVZWJMBD-DSHLOAPPSA-N
XLogP5.34
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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).