2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C24H16N2O4S — CID 126158350

IUPAC2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1
InChIInChI=1S/C24H16N2O4S/c1-15(27)16-6-8-17(9-7-16)21-11-10-20(30-21)12-22-23(28)26(24(29)31-22)14-19-5-3-2-4-18(19)13-25/h2-12H,14H2,1H3/b22-12+
InChIKeyIVOUOEUAOQRSLQ-WSDLNYQXSA-N
MW428.47 g/mol
LogP5.26
Rot. Bonds5

About 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126158350) has the molecular formula C24H16N2O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID126158350
Molecular FormulaC24H16N2O4S
Molecular Weight428.47 g/mol
Exact Mass428.08
IUPAC Name2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1
InChIInChI=1S/C24H16N2O4S/c1-15(27)16-6-8-17(9-7-16)21-11-10-20(30-21)12-22-23(28)26(24(29)31-22)14-19-5-3-2-4-18(19)13-25/h2-12H,14H2,1H3/b22-12+
InChIKeyIVOUOEUAOQRSLQ-WSDLNYQXSA-N
XLogP5.26
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 126175006
2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126172493
4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 3835134
methyl 2-[5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75337201
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124640805
2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126351053
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143248385
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
2-[[5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 1229469
4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1210485
(5E)-3-ethyl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187903
2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 124666166

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126158350) is 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1.
What is the InChIKey of 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is IVOUOEUAOQRSLQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H16N2O4S/c1-15(27)16-6-8-17(9-7-16)21-11-10-20(30-21)12-22-23(28)26(24(29)31-22)14-19-5-3-2-4-18(19)13-25/h2-12H,14H2,1H3/b22-12+.
What are the key properties of 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 428.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126158350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).