ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

C17H16F3NO2S — CID 58934105

IUPACethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESC=CCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)OCC
InChIInChI=1S/C17H16F3NO2S/c1-3-5-6-13-14(16(22)23-4-2)24-15(21-13)11-7-9-12(10-8-11)17(18,19)20/h3,7-10H,1,4-6H2,2H3
InChIKeyCTUONGXWSLBLSH-UHFFFAOYSA-N
MW355.38 g/mol
LogP5.12
Rot. Bonds6

About ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 58934105) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID58934105
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Nameethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESC=CCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)OCC
InChIInChI=1S/C17H16F3NO2S/c1-3-5-6-13-14(16(22)23-4-2)24-15(21-13)11-7-9-12(10-8-11)17(18,19)20/h3,7-10H,1,4-6H2,2H3
InChIKeyCTUONGXWSLBLSH-UHFFFAOYSA-N
XLogP5.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 58934105) is ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is C=CCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)OCC.
What is the InChIKey of ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is CTUONGXWSLBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-3-5-6-13-14(16(22)23-4-2)24-15(21-13)11-7-9-12(10-8-11)17(18,19)20/h3,7-10H,1,4-6H2,2H3.
What are the key properties of ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58934105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).