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

C22H16N6OS — CID 171348682

IUPAC4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(C#N)cc3)n2)c2ccccc21
InChIInChI=1S/C22H16N6OS/c1-27-12-17(16-4-2-3-5-19(16)27)18-10-20(24-22-25-21(29)13-30-22)28(26-18)15-8-6-14(11-23)7-9-15/h2-10,12H,13H2,1H3,(H,24,25,29)
InChIKeyBWUQMPAFPHOMEW-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.75
Rot. Bonds3

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

4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile (PubChem CID 171348682) has the molecular formula C22H16N6OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
PubChem CID171348682
Molecular FormulaC22H16N6OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(C#N)cc3)n2)c2ccccc21
InChIInChI=1S/C22H16N6OS/c1-27-12-17(16-4-2-3-5-19(16)27)18-10-20(24-22-25-21(29)13-30-22)28(26-18)15-8-6-14(11-23)7-9-15/h2-10,12H,13H2,1H3,(H,24,25,29)
InChIKeyBWUQMPAFPHOMEW-UHFFFAOYSA-N
XLogP3.75
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile (CID 171348682) is 4-[3-(1-methylindol-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-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(C#N)cc3)n2)c2ccccc21.
What is the InChIKey of 4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The InChIKey is BWUQMPAFPHOMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS/c1-27-12-17(16-4-2-3-5-19(16)27)18-10-20(24-22-25-21(29)13-30-22)28(26-18)15-8-6-14(11-23)7-9-15/h2-10,12H,13H2,1H3,(H,24,25,29).
What are the key properties of 4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile has a molecular weight of 412.48 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 171348682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).