(2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C23H24N4O2S — CID 42934851

IUPAC(2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCc1cccc(-n2c(=O)/c(=C\c3cnn(C)c3)s/c2=C(/C#N)C(=O)C(C)(C)C)c1C
InChIInChI=1S/C23H24N4O2S/c1-14-8-7-9-18(15(14)2)27-21(29)19(10-16-12-25-26(6)13-16)30-22(27)17(11-24)20(28)23(3,4)5/h7-10,12-13H,1-6H3/b19-10+,22-17-
InChIKeyVBSZOFBCQHOTRB-FKPRDUAQSA-N
MW420.54 g/mol
LogP2.37
Rot. Bonds3

About (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 42934851) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID42934851
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCc1cccc(-n2c(=O)/c(=C\c3cnn(C)c3)s/c2=C(/C#N)C(=O)C(C)(C)C)c1C
InChIInChI=1S/C23H24N4O2S/c1-14-8-7-9-18(15(14)2)27-21(29)19(10-16-12-25-26(6)13-16)30-22(27)17(11-24)20(28)23(3,4)5/h7-10,12-13H,1-6H3/b19-10+,22-17-
InChIKeyVBSZOFBCQHOTRB-FKPRDUAQSA-N
XLogP2.37
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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)-4,4-dimethyl-2-[(5E)-3-(2-methylphenyl)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
CID 8653450
4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 8653023
(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
2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 3893001
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
(2Z)-3-(2-fluorophenyl)-2-[(5Z)-3-(4-methoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 97288874
(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
2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 18074846
(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18207005
(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
2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652798

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 42934851) is (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is Cc1cccc(-n2c(=O)/c(=C\c3cnn(C)c3)s/c2=C(/C#N)C(=O)C(C)(C)C)c1C.
What is the InChIKey of (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is VBSZOFBCQHOTRB-FKPRDUAQSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14-8-7-9-18(15(14)2)27-21(29)19(10-16-12-25-26(6)13-16)30-22(27)17(11-24)20(28)23(3,4)5/h7-10,12-13H,1-6H3/b19-10+,22-17-.
What are the key properties of (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 420.54 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-3-(2,3-dimethylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 42934851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).