4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

C24H19N3O2S — CID 8653023

IUPAC4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C24H19N3O2S/c1-24(2,3)21(28)19(15-26)23-27(18-7-5-4-6-8-18)22(29)20(30-23)13-16-9-11-17(14-25)12-10-16/h4-13H,1-3H3/b20-13-,23-19-
InChIKeyXPQHJMJFRYVSCK-JAGIGGSZSA-N
MW413.50 g/mol
LogP2.89
Rot. Bonds3

About 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 8653023) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
PubChem CID8653023
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C24H19N3O2S/c1-24(2,3)21(28)19(15-26)23-27(18-7-5-4-6-8-18)22(29)20(30-23)13-16-9-11-17(14-25)12-10-16/h4-13H,1-3H3/b20-13-,23-19-
InChIKeyXPQHJMJFRYVSCK-JAGIGGSZSA-N
XLogP2.89
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2372099
2-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652961
(2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2472943
(2Z)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
CID 8653450
(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2374837
(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 2021104
(2E)-2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2395223
(2Z)-2-[(5Z)-3-(4-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 8653150
(2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 25348947
(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6052882
(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 56969930
2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide
CID 3816595

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 8653023) is 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The InChIKey is XPQHJMJFRYVSCK-JAGIGGSZSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-24(2,3)21(28)19(15-26)23-27(18-7-5-4-6-8-18)22(29)20(30-23)13-16-9-11-17(14-25)12-10-16/h4-13H,1-3H3/b20-13-,23-19-.
What are the key properties of 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 413.50 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 8653023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).