(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C25H23N3O2S — CID 18207005

IUPAC(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1cccc(C)c1-n1c(=O)/c(=C\c2ccccc2)s/c1=C(/C#N)C(=O)N1CCCC1
InChIInChI=1S/C25H23N3O2S/c1-17-9-8-10-18(2)22(17)28-24(30)21(15-19-11-4-3-5-12-19)31-25(28)20(16-26)23(29)27-13-6-7-14-27/h3-5,8-12,15H,6-7,13-14H2,1-2H3/b21-15+,25-20-
InChIKeyUWKUWRRYFRBVSZ-UCMJAKSHSA-N
MW429.55 g/mol
LogP2.64
Rot. Bonds3

About (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 18207005) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID18207005
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1cccc(C)c1-n1c(=O)/c(=C\c2ccccc2)s/c1=C(/C#N)C(=O)N1CCCC1
InChIInChI=1S/C25H23N3O2S/c1-17-9-8-10-18(2)22(17)28-24(30)21(15-19-11-4-3-5-12-19)31-25(28)20(16-26)23(29)27-13-6-7-14-27/h3-5,8-12,15H,6-7,13-14H2,1-2H3/b21-15+,25-20-
InChIKeyUWKUWRRYFRBVSZ-UCMJAKSHSA-N
XLogP2.64
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile with MolForge

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Related Compounds

(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18209549
(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 2021104
(2Z)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2416058
(2Z)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 6281882
(2Z)-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
CID 2420909
(2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 91896426
methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2341095
2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 3916649
(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
CID 25361341
(2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2396756
(2E)-2-cyano-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
CID 41114877
(2Z)-2-cyano-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
CID 6368224

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 18207005) is (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is Cc1cccc(C)c1-n1c(=O)/c(=C\c2ccccc2)s/c1=C(/C#N)C(=O)N1CCCC1.
What is the InChIKey of (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is UWKUWRRYFRBVSZ-UCMJAKSHSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-9-8-10-18(2)22(17)28-24(30)21(15-19-11-4-3-5-12-19)31-25(28)20(16-26)23(29)27-13-6-7-14-27/h3-5,8-12,15H,6-7,13-14H2,1-2H3/b21-15+,25-20-.
What are the key properties of (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 429.55 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 18207005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).