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

C21H16F3NO3S2 — CID 2865244

IUPAC5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC
InChIInChI=1S/C21H16F3NO3S2/c1-3-9-28-16-8-7-13(10-17(16)27-2)11-18-19(26)25(20(29)30-18)15-6-4-5-14(12-15)21(22,23)24/h3-8,10-12H,1,9H2,2H3
InChIKeyWXYSAOIANHTMGB-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.68
Rot. Bonds6

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

5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 2865244) has the molecular formula C21H16F3NO3S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID2865244
Molecular FormulaC21H16F3NO3S2
Molecular Weight451.49 g/mol
Exact Mass451.05
IUPAC Name5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC
InChIInChI=1S/C21H16F3NO3S2/c1-3-9-28-16-8-7-13(10-17(16)27-2)11-18-19(26)25(20(29)30-18)15-6-4-5-14(12-15)21(22,23)24/h3-8,10-12H,1,9H2,2H3
InChIKeyWXYSAOIANHTMGB-UHFFFAOYSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1388032
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126347919
(5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 50872035
(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126336457
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126335538
N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126237741
(5E)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126336351
2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 50871202
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262519
2-[2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 126345243
2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126251689

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 2865244) is 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is C=CCOc1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC.
What is the InChIKey of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is WXYSAOIANHTMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3S2/c1-3-9-28-16-8-7-13(10-17(16)27-2)11-18-19(26)25(20(29)30-18)15-6-4-5-14(12-15)21(22,23)24/h3-8,10-12H,1,9H2,2H3.
What are the key properties of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 451.49 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2865244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).