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

C18H12F3NO2S2 — CID 24590652

IUPAC(5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)SC1=S
InChIInChI=1S/C18H12F3NO2S2/c1-24-14-5-3-2-4-13(14)22-16(23)15(26-17(22)25)10-11-6-8-12(9-7-11)18(19,20)21/h2-10H,1H3/b15-10+
InChIKeyROBNROMYYLDRQA-XNTDXEJSSA-N
MW395.43 g/mol
LogP5.12
Rot. Bonds3

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

(5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 24590652) has the molecular formula C18H12F3NO2S2 and a molecular weight of 395.43 g/mol. Its IUPAC name is (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID24590652
Molecular FormulaC18H12F3NO2S2
Molecular Weight395.43 g/mol
Exact Mass395.03
IUPAC Name(5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)SC1=S
InChIInChI=1S/C18H12F3NO2S2/c1-24-14-5-3-2-4-13(14)22-16(23)15(26-17(22)25)10-11-6-8-12(9-7-11)18(19,20)21/h2-10H,1H3/b15-10+
InChIKeyROBNROMYYLDRQA-XNTDXEJSSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.12
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

3-(2-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1240266
(5Z)-5-[(4-acetylphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91901837
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346012
(5E)-3-(2-methoxyphenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350470
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345635
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350239
(5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339851
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372959
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2261975
2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6200970
(5Z)-3-(2-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1414587

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 24590652) is (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)SC1=S.
What is the InChIKey of (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ROBNROMYYLDRQA-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H12F3NO2S2/c1-24-14-5-3-2-4-13(14)22-16(23)15(26-17(22)25)10-11-6-8-12(9-7-11)18(19,20)21/h2-10H,1H3/b15-10+.
What are the key properties of (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 395.43 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 24590652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).