3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H17NOS2 — CID 5159225

IUPAC3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C19H17NOS2/c1-12-4-7-15(8-5-12)11-17-18(21)20(19(22)23-17)16-9-6-13(2)10-14(16)3/h4-11H,1-3H3
InChIKeyVGCWBMRRUTXLKS-UHFFFAOYSA-N
MW339.49 g/mol
LogP5.02
Rot. Bonds2

About 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5159225) has the molecular formula C19H17NOS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5159225
Molecular FormulaC19H17NOS2
Molecular Weight339.49 g/mol
Exact Mass339.08
IUPAC Name3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C19H17NOS2/c1-12-4-7-15(8-5-12)11-17-18(21)20(19(22)23-17)16-9-6-13(2)10-14(16)3/h4-11H,1-3H3
InChIKeyVGCWBMRRUTXLKS-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713961
(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5499465
(5E)-3-(2,4-dimethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341774
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357280
3-(2,4-dimethylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3847050
3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271778
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522910
(5Z)-5-[(4-bromophenyl)methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528362
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162
2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126262012
(5Z)-3-(2,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6519282
(5E)-3-(2,4-dimethylphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064369

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5159225) is 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C=C2SC(=S)N(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VGCWBMRRUTXLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS2/c1-12-4-7-15(8-5-12)11-17-18(21)20(19(22)23-17)16-9-6-13(2)10-14(16)3/h4-11H,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 339.49 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5159225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).