4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C23H22N2O2S — CID 4878698

IUPAC4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCC(C)(C)c1ccc(C(=O)C=C2SCC(=O)N2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22N2O2S/c1-23(2,3)19-10-8-18(9-11-19)20(26)12-22-25(21(27)15-28-22)14-17-6-4-16(13-24)5-7-17/h4-12H,14-15H2,1-3H3
InChIKeyFDNICPMPESJLKB-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.66
Rot. Bonds4

About 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 4878698) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID4878698
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCC(C)(C)c1ccc(C(=O)C=C2SCC(=O)N2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22N2O2S/c1-23(2,3)19-10-8-18(9-11-19)20(26)12-22-25(21(27)15-28-22)14-17-6-4-16(13-24)5-7-17/h4-12H,14-15H2,1-3H3
InChIKeyFDNICPMPESJLKB-UHFFFAOYSA-N
XLogP4.66
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 6532797
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 26567149
(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 7667957
ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695305
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 26029099
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
ethyl (2Z)-2-[3-[[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 18282068
1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
CID 88820015
(2Z)-3-[(2-methylphenyl)methyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7707024
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 4878698) is 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is CC(C)(C)c1ccc(C(=O)C=C2SCC(=O)N2Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is FDNICPMPESJLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-23(2,3)19-10-8-18(9-11-19)20(26)12-22-25(21(27)15-28-22)14-17-6-4-16(13-24)5-7-17/h4-12H,14-15H2,1-3H3.
What are the key properties of 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 390.51 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 4878698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).