3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H18F3NO2S2 — CID 2872660

IUPAC3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C21H18F3NO2S2/c22-21(23,24)14-6-4-5-13(11-14)17-10-9-16(27-17)12-18-19(26)25(20(28)29-18)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2
InChIKeyDDYVFHADHINGME-UHFFFAOYSA-N
MW437.51 g/mol
LogP6.50
Rot. Bonds3

About 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 2872660) has the molecular formula C21H18F3NO2S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID2872660
Molecular FormulaC21H18F3NO2S2
Molecular Weight437.51 g/mol
Exact Mass437.07
IUPAC Name3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C21H18F3NO2S2/c22-21(23,24)14-6-4-5-13(11-14)17-10-9-16(27-17)12-18-19(26)25(20(28)29-18)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2
InChIKeyDDYVFHADHINGME-UHFFFAOYSA-N
XLogP6.50
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 2872660) is 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is DDYVFHADHINGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S2/c22-21(23,24)14-6-4-5-13(11-14)17-10-9-16(27-17)12-18-19(26)25(20(28)29-18)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2.
What are the key properties of 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 437.51 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2872660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).