4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

C22H20N2O3S — CID 4035511

IUPAC4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C=C3SC(=O)N(CC4CCCCC4)C3=O)o2)cc1
InChIInChI=1S/C22H20N2O3S/c23-13-15-6-8-17(9-7-15)19-11-10-18(27-19)12-20-21(25)24(22(26)28-20)14-16-4-2-1-3-5-16/h6-12,16H,1-5,14H2
InChIKeyIDYICPYADAZMQD-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.43
Rot. Bonds4

About 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 4035511) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
PubChem CID4035511
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C=C3SC(=O)N(CC4CCCCC4)C3=O)o2)cc1
InChIInChI=1S/C22H20N2O3S/c23-13-15-6-8-17(9-7-15)19-11-10-18(27-19)12-20-21(25)24(22(26)28-20)14-16-4-2-1-3-5-16/h6-12,16H,1-5,14H2
InChIKeyIDYICPYADAZMQD-UHFFFAOYSA-N
XLogP5.43
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile with MolForge

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Related Compounds

4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 7321243
(5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126130954
ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126130318
4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 3835134
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 3619361
2-[(5E)-5-[[5-(4-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 5453228
(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6079167
(5E)-3-ethyl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187903
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643523
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126029967
2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126158350

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 4035511) is 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(C=C3SC(=O)N(CC4CCCCC4)C3=O)o2)cc1.
What is the InChIKey of 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is IDYICPYADAZMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c23-13-15-6-8-17(9-7-15)19-11-10-18(27-19)12-20-21(25)24(22(26)28-20)14-16-4-2-1-3-5-16/h6-12,16H,1-5,14H2.
What are the key properties of 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 392.48 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 4035511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).