4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile

C23H18N6OS — CID 171353653

IUPAC4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
SMILESCCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(C#N)cc3)n2)c2ccccc21
InChIInChI=1S/C23H18N6OS/c1-2-28-13-18(17-5-3-4-6-20(17)28)19-11-21(25-23-26-22(30)14-31-23)29(27-19)16-9-7-15(12-24)8-10-16/h3-11,13H,2,14H2,1H3,(H,25,26,30)
InChIKeyDBWDEVAPWXEIQV-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.24
Rot. Bonds4

About 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile

4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile (PubChem CID 171353653) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
PubChem CID171353653
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
SMILESCCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(C#N)cc3)n2)c2ccccc21
InChIInChI=1S/C23H18N6OS/c1-2-28-13-18(17-5-3-4-6-20(17)28)19-11-21(25-23-26-22(30)14-31-23)29(27-19)16-9-7-15(12-24)8-10-16/h3-11,13H,2,14H2,1H3,(H,25,26,30)
InChIKeyDBWDEVAPWXEIQV-UHFFFAOYSA-N
XLogP4.24
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile (CID 171353653) is 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile is CCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(C#N)cc3)n2)c2ccccc21.
What is the InChIKey of 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The InChIKey is DBWDEVAPWXEIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c1-2-28-13-18(17-5-3-4-6-20(17)28)19-11-21(25-23-26-22(30)14-31-23)29(27-19)16-9-7-15(12-24)8-10-16/h3-11,13H,2,14H2,1H3,(H,25,26,30).
What are the key properties of 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile has a molecular weight of 426.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 171353653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).