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

C13H10F3NO2S2 — CID 71832942

IUPAC3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(C(F)(F)F)cc2)SC(=S)N1CCO
InChIInChI=1S/C13H10F3NO2S2/c14-13(15,16)9-3-1-8(2-4-9)7-10-11(19)17(5-6-18)12(20)21-10/h1-4,7,18H,5-6H2
InChIKeyOEDIZYBKTOFRNW-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.90
Rot. Bonds3

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

3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 71832942) has the molecular formula C13H10F3NO2S2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID71832942
Molecular FormulaC13H10F3NO2S2
Molecular Weight333.36 g/mol
Exact Mass333.01
IUPAC Name3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(C(F)(F)F)cc2)SC(=S)N1CCO
InChIInChI=1S/C13H10F3NO2S2/c14-13(15,16)9-3-1-8(2-4-9)7-10-11(19)17(5-6-18)12(20)21-10/h1-4,7,18H,5-6H2
InChIKeyOEDIZYBKTOFRNW-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 75366357
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
CID 162610711
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2261975
2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 71816455
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 71832942) is 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(C(F)(F)F)cc2)SC(=S)N1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OEDIZYBKTOFRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S2/c14-13(15,16)9-3-1-8(2-4-9)7-10-11(19)17(5-6-18)12(20)21-10/h1-4,7,18H,5-6H2.
What are the key properties of 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 333.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 71832942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).