(2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one

C19H17NO4S2 — CID 2091054

IUPAC(2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one
SMILESCc1ccc(S(=O)(=O)/C=C2/SCC(=O)N2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H17NO4S2/c1-14-7-9-16(10-8-14)26(23,24)13-19-20(18(22)12-25-19)11-17(21)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3/b19-13+
InChIKeyGBILIPOVGFMWGN-CPNJWEJPSA-N
MW387.48 g/mol
LogP3.03
Rot. Bonds5

About (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one

(2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one (PubChem CID 2091054) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one
PubChem CID2091054
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name(2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one
SMILESCc1ccc(S(=O)(=O)/C=C2/SCC(=O)N2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H17NO4S2/c1-14-7-9-16(10-8-14)26(23,24)13-19-20(18(22)12-25-19)11-17(21)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3/b19-13+
InChIKeyGBILIPOVGFMWGN-CPNJWEJPSA-N
XLogP3.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Imrecoxib
CID 11682175
Butyrophenone, 4'-methylsulfonyl-4-(1-pyrrolidinyl)-
CID 43134
[2-[4-(4-Acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 16565003
4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde
CID 155561465
2-((4-Methylphenyl)sulfonyl)-4-oxo-1-phenyl-4-(1-pyrrolidinyl)-1-butanone
CID 365696
oxo[(E)-3-phenacyl-1,3-thiazolidin-2-ylideneamino]-p-tolyl-lambda-sulfaniumolate
CID 1542472
(2Z)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one
CID 2091055
1-{p-[(R)-2-[(phenylsulfonyl)methyl]-1-pyrrolidinylsulfonyl]phenyl}-1-ethanone
CID 97354987
1-[1-(4-Methylphenyl)sulfonyl-2-oxo-2-phenylethyl]pyrrolidin-2-one
CID 15836342
1-(4-Fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperidin-1-yl]ethanone
CID 24731936
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
CID 9976615
3-(4-fluorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10246964

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one (CID 2091054) is (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one is Cc1ccc(S(=O)(=O)/C=C2/SCC(=O)N2CC(=O)c2ccccc2)cc1.
What is the InChIKey of (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one?
The InChIKey is GBILIPOVGFMWGN-CPNJWEJPSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-14-7-9-16(10-8-14)26(23,24)13-19-20(18(22)12-25-19)11-17(21)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3/b19-13+.
What are the key properties of (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one?
(2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one has a molecular weight of 387.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2091054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).