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

C28H20N6OS — CID 171357662

IUPAC4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3cn(Cc4ccccc4)c4ccccc34)cc2/N=C2/NC(=O)CS2)cc1
InChIInChI=1S/C28H20N6OS/c29-15-19-10-12-21(13-11-19)34-26(30-28-31-27(35)18-36-28)14-24(32-34)23-17-33(16-20-6-2-1-3-7-20)25-9-5-4-8-22(23)25/h1-14,17H,16,18H2,(H,30,31,35)
InChIKeyKEGCQPZMHKRPLD-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.26
Rot. Bonds5

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

4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile (PubChem CID 171357662) has the molecular formula C28H20N6OS and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
PubChem CID171357662
Molecular FormulaC28H20N6OS
Molecular Weight488.58 g/mol
Exact Mass488.14
IUPAC Name4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3cn(Cc4ccccc4)c4ccccc34)cc2/N=C2/NC(=O)CS2)cc1
InChIInChI=1S/C28H20N6OS/c29-15-19-10-12-21(13-11-19)34-26(30-28-31-27(35)18-36-28)14-24(32-34)23-17-33(16-20-6-2-1-3-7-20)25-9-5-4-8-22(23)25/h1-14,17H,16,18H2,(H,30,31,35)
InChIKeyKEGCQPZMHKRPLD-UHFFFAOYSA-N
XLogP5.26
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.26
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-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile (CID 171357662) is 4-[3-(1-benzylindol-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-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(-c3cn(Cc4ccccc4)c4ccccc34)cc2/N=C2/NC(=O)CS2)cc1.
What is the InChIKey of 4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
The InChIKey is KEGCQPZMHKRPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6OS/c29-15-19-10-12-21(13-11-19)34-26(30-28-31-27(35)18-36-28)14-24(32-34)23-17-33(16-20-6-2-1-3-7-20)25-9-5-4-8-22(23)25/h1-14,17H,16,18H2,(H,30,31,35).
What are the key properties of 4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile?
4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile has a molecular weight of 488.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzylindol-3-yl)-5-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 171357662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).