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

C25H23N3O2S — CID 18209549

IUPAC(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCCc1ccc(-n2c(=O)/c(=C\c3ccccc3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C25H23N3O2S/c1-2-18-10-12-20(13-11-18)28-24(30)22(16-19-8-4-3-5-9-19)31-25(28)21(17-26)23(29)27-14-6-7-15-27/h3-5,8-13,16H,2,6-7,14-15H2,1H3/b22-16+,25-21-
InChIKeyXDCACYXJHNGFST-XONZCVNRSA-N
MW429.55 g/mol
LogP2.59
Rot. Bonds4

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

(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 18209549) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID18209549
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCCc1ccc(-n2c(=O)/c(=C\c3ccccc3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C25H23N3O2S/c1-2-18-10-12-20(13-11-18)28-24(30)22(16-19-8-4-3-5-9-19)31-25(28)21(17-26)23(29)27-14-6-7-15-27/h3-5,8-13,16H,2,6-7,14-15H2,1H3/b22-16+,25-21-
InChIKeyXDCACYXJHNGFST-XONZCVNRSA-N
XLogP2.59
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 18209549) is (2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-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-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is CCc1ccc(-n2c(=O)/c(=C\c3ccccc3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1.
What is the InChIKey of (2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is XDCACYXJHNGFST-XONZCVNRSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-2-18-10-12-20(13-11-18)28-24(30)22(16-19-8-4-3-5-9-19)31-25(28)21(17-26)23(29)27-14-6-7-15-27/h3-5,8-13,16H,2,6-7,14-15H2,1H3/b22-16+,25-21-.
What are the key properties of (2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 429.55 g/mol, XLogP of 2.59, 4 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-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 18209549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).