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

C14H10F3NOS2 — CID 1325776

IUPAC3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2ccccc2C(F)(F)F)SC1=S
InChIInChI=1S/C14H10F3NOS2/c1-2-7-18-12(19)11(21-13(18)20)8-9-5-3-4-6-10(9)14(15,16)17/h2-6,8H,1,7H2
InChIKeyGKGQNQBDSWJCDI-UHFFFAOYSA-N
MW329.37 g/mol
LogP4.09
Rot. Bonds3

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

3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 1325776) has the molecular formula C14H10F3NOS2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID1325776
Molecular FormulaC14H10F3NOS2
Molecular Weight329.37 g/mol
Exact Mass329.02
IUPAC Name3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2ccccc2C(F)(F)F)SC1=S
InChIInChI=1S/C14H10F3NOS2/c1-2-7-18-12(19)11(21-13(18)20)8-9-5-3-4-6-10(9)14(15,16)17/h2-6,8H,1,7H2
InChIKeyGKGQNQBDSWJCDI-UHFFFAOYSA-N
XLogP4.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2293566
(5Z)-3-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162537150
2-[(5E)-4-oxo-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1207548
(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7032791
(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2296211
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905574
(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9252281
5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891120
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16629136
(5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350699
(5Z)-5-[[2-hydroxy-5-[[4-hydroxy-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methyl]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132520886

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 1325776) is 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2ccccc2C(F)(F)F)SC1=S.
What is the InChIKey of 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GKGQNQBDSWJCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NOS2/c1-2-7-18-12(19)11(21-13(18)20)8-9-5-3-4-6-10(9)14(15,16)17/h2-6,8H,1,7H2.
What are the key properties of 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 329.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1325776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).