2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile

C27H15FN6OS — CID 5201542

IUPAC2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1sc(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C27H15FN6OS/c28-21-8-10-23(11-9-21)34-26(35)24(36-27(34)20(14-29)15-30)13-19-17-33(22-6-2-1-3-7-22)32-25(19)18-5-4-12-31-16-18/h1-13,16-17H
InChIKeyOWRUZZRYKPZFQN-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.31
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 5201542) has the molecular formula C27H15FN6OS and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID5201542
Molecular FormulaC27H15FN6OS
Molecular Weight490.52 g/mol
Exact Mass490.10
IUPAC Name2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1sc(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C27H15FN6OS/c28-21-8-10-23(11-9-21)34-26(35)24(36-27(34)20(14-29)15-30)13-19-17-33(22-6-2-1-3-7-22)32-25(19)18-5-4-12-31-16-18/h1-13,16-17H
InChIKeyOWRUZZRYKPZFQN-UHFFFAOYSA-N
XLogP3.31
TPSA100.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 5201542) is 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=c1sc(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is OWRUZZRYKPZFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15FN6OS/c28-21-8-10-23(11-9-21)34-26(35)24(36-27(34)20(14-29)15-30)13-19-17-33(22-6-2-1-3-7-22)32-25(19)18-5-4-12-31-16-18/h1-13,16-17H.
What are the key properties of 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 490.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 5201542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).