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'}

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Related Compounds

N-[1-[3-cyano-7-[(1-methylpyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
CID 70684313
3-(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)-1H-indole
CID 1254192
N-[1-[3-cyano-7-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
CID 70686474
1-[({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]indoline
CID 3240443
N-(2,4-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011448
N-(2,6-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16016745
2-[2-(1-Methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]-N-[3-(propylsulfanyl)propyl]acetamide
CID 16028926
2-{[4-allyl-5-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 1047097
N-benzyl-2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1255923
N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135932366
US11247989, Example 106
CID 132186471
N-(1H-Indazol-6-YL)-2-{[4-(4-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1273460

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).