(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C13H10F3NO2S2 — CID 24542347

IUPAC(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2OC(F)(F)F)SC1=S
InChIInChI=1S/C13H10F3NO2S2/c1-2-17-11(18)10(21-12(17)20)7-8-5-3-4-6-9(8)19-13(14,15)16/h3-7H,2H2,1H3/b10-7+
InChIKeyCNVWYATWURVTFJ-JXMROGBWSA-N
MW333.36 g/mol
LogP3.81
Rot. Bonds3

About (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 24542347) has the molecular formula C13H10F3NO2S2 and a molecular weight of 333.36 g/mol. Its IUPAC name is (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID24542347
Molecular FormulaC13H10F3NO2S2
Molecular Weight333.36 g/mol
Exact Mass333.01
IUPAC Name(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2OC(F)(F)F)SC1=S
InChIInChI=1S/C13H10F3NO2S2/c1-2-17-11(18)10(21-12(17)20)7-8-5-3-4-6-9(8)19-13(14,15)16/h3-7H,2H2,1H3/b10-7+
InChIKeyCNVWYATWURVTFJ-JXMROGBWSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.81
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'}

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Related Compounds

(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291331
3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917010
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
2-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126353395
(5Z)-3-ethyl-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278309
5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907258
(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
(5E)-3-ethyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202053
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 16554412
(5Z)-3-ethyl-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6509492

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 24542347) is (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccccc2OC(F)(F)F)SC1=S.
What is the InChIKey of (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is CNVWYATWURVTFJ-JXMROGBWSA-N. The full InChI is InChI=1S/C13H10F3NO2S2/c1-2-17-11(18)10(21-12(17)20)7-8-5-3-4-6-9(8)19-13(14,15)16/h3-7H,2H2,1H3/b10-7+.
What are the key properties of (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 333.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 24542347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).