4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C21H18N2O2S — CID 6532797

IUPAC4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(C(=O)/C=C2\SCC(=O)N2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H18N2O2S/c1-14-7-15(2)9-18(8-14)19(24)10-21-23(20(25)13-26-21)12-17-5-3-16(11-22)4-6-17/h3-10H,12-13H2,1-2H3/b21-10-
InChIKeyYKDBDDPVDZVTEJ-FBHDLOMBSA-N
MW362.45 g/mol
LogP3.97
Rot. Bonds4

About 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 6532797) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID6532797
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(C(=O)/C=C2\SCC(=O)N2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H18N2O2S/c1-14-7-15(2)9-18(8-14)19(24)10-21-23(20(25)13-26-21)12-17-5-3-16(11-22)4-6-17/h3-10H,12-13H2,1-2H3/b21-10-
InChIKeyYKDBDDPVDZVTEJ-FBHDLOMBSA-N
XLogP3.97
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.97
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-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 4878698
(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
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 26029099
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 26567149
(2Z)-3-[(2-methylphenyl)methyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7707024
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(hydroxymethyl)benzoate
CID 7631339
4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
CID 18591473
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
4-[[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]methyl]benzonitrile
CID 84758433

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 6532797) is 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is Cc1cc(C)cc(C(=O)/C=C2\SCC(=O)N2Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is YKDBDDPVDZVTEJ-FBHDLOMBSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-7-15(2)9-18(8-14)19(24)10-21-23(20(25)13-26-21)12-17-5-3-16(11-22)4-6-17/h3-10H,12-13H2,1-2H3/b21-10-.
What are the key properties of 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 362.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 6532797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).