3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one

C18H20F3NO2S — CID 21103355

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc(OC(F)(F)F)c2)N1CCC1=CCCCC1
InChIInChI=1S/C18H20F3NO2S/c19-18(20,21)24-15-8-4-7-14(11-15)17-22(16(23)12-25-17)10-9-13-5-2-1-3-6-13/h4-5,7-8,11,17H,1-3,6,9-10,12H2
InChIKeyWRCQHYSGMSEZLS-UHFFFAOYSA-N
MW371.42 g/mol
LogP5.05
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one

3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one (PubChem CID 21103355) has the molecular formula C18H20F3NO2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
PubChem CID21103355
Molecular FormulaC18H20F3NO2S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc(OC(F)(F)F)c2)N1CCC1=CCCCC1
InChIInChI=1S/C18H20F3NO2S/c19-18(20,21)24-15-8-4-7-14(11-15)17-22(16(23)12-25-17)10-9-13-5-2-1-3-6-13/h4-5,7-8,11,17H,1-3,6,9-10,12H2
InChIKeyWRCQHYSGMSEZLS-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one (CID 21103355) is 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one is O=C1CSC(c2cccc(OC(F)(F)F)c2)N1CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is WRCQHYSGMSEZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2S/c19-18(20,21)24-15-8-4-7-14(11-15)17-22(16(23)12-25-17)10-9-13-5-2-1-3-6-13/h4-5,7-8,11,17H,1-3,6,9-10,12H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 371.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21103355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).