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

C19H15NO2S2 — CID 4514305

IUPAC3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(N2C(=O)C(=Cc3ccc(C)cc3)SC2=S)c1
InChIInChI=1S/C19H15NO2S2/c1-12-6-8-14(9-7-12)10-17-18(22)20(19(23)24-17)16-5-3-4-15(11-16)13(2)21/h3-11H,1-2H3
InChIKeyIUJODHMWJZTIJL-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.60
Rot. Bonds3

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

3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514305) has the molecular formula C19H15NO2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514305
Molecular FormulaC19H15NO2S2
Molecular Weight353.47 g/mol
Exact Mass353.05
IUPAC Name3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(N2C(=O)C(=Cc3ccc(C)cc3)SC2=S)c1
InChIInChI=1S/C19H15NO2S2/c1-12-6-8-14(9-7-12)10-17-18(22)20(19(23)24-17)16-5-3-4-15(11-16)13(2)21/h3-11H,1-2H3
InChIKeyIUJODHMWJZTIJL-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.60
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

methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932
(5Z)-3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6011877
(5Z)-3-(3-acetylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528392
(5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136541
3-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126113899
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 4133388
2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862382
(5Z)-5-[(4-acetylphenyl)methylidene]-3-(4-fluoro-3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58248409
3-[5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3337634
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081323
N-[4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886353

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514305) is 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)c1cccc(N2C(=O)C(=Cc3ccc(C)cc3)SC2=S)c1.
What is the InChIKey of 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IUJODHMWJZTIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S2/c1-12-6-8-14(9-7-12)10-17-18(22)20(19(23)24-17)16-5-3-4-15(11-16)13(2)21/h3-11H,1-2H3.
What are the key properties of 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 353.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).