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

C27H15FN6OS — CID 2401689

IUPAC2-[(5Z)-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)=c1s/c(=C\c2cn(-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/b24-13-
InChIKeyOWRUZZRYKPZFQN-CFRMEGHHSA-N
MW490.52 g/mol
LogP3.31
Rot. Bonds4

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

2-[(5Z)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 2401689) has the molecular formula C27H15FN6OS and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[(5Z)-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-[(5Z)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID2401689
Molecular FormulaC27H15FN6OS
Molecular Weight490.52 g/mol
Exact Mass490.10
IUPAC Name2-[(5Z)-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)=c1s/c(=C\c2cn(-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/b24-13-
InChIKeyOWRUZZRYKPZFQN-CFRMEGHHSA-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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Related Compounds

2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 5201542
5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502724
2-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652961
2-[5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 4710393
N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
CID 6899097
4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one
CID 4201964
(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6295917
N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 74272592
5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501105
2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653117
4-[4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3369238
(2Z)-2-[(5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 18807102

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-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-[(5Z)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 2401689) is 2-[(5Z)-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-[(5Z)-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-[(5Z)-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)=c1s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(5Z)-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-CFRMEGHHSA-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/b24-13-.
What are the key properties of 2-[(5Z)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5Z)-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-[(5Z)-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 2401689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).