3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile

C22H14FN5OS — CID 6224212

IUPAC3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H14FN5OS/c23-16-8-6-14(7-9-16)20-15(13-27(26-20)11-3-10-24)12-19-21(29)28-18-5-2-1-4-17(18)25-22(28)30-19/h1-2,4-9,12-13H,3,11H2/b19-12-
InChIKeyMCLVJKGTOCQBNX-UNOMPAQXSA-N
MW415.45 g/mol
LogP3.37
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile

3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile (PubChem CID 6224212) has the molecular formula C22H14FN5OS and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile
PubChem CID6224212
Molecular FormulaC22H14FN5OS
Molecular Weight415.45 g/mol
Exact Mass415.09
IUPAC Name3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H14FN5OS/c23-16-8-6-14(7-9-16)20-15(13-27(26-20)11-3-10-24)12-19-21(29)28-18-5-2-1-4-17(18)25-22(28)30-19/h1-2,4-9,12-13H,3,11H2/b19-12-
InChIKeyMCLVJKGTOCQBNX-UNOMPAQXSA-N
XLogP3.37
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-((2,5-Dimethyl-1-(pyridin-2-yl)-1H-pyrrol-3-yl)methylene)benzo[4,5]imidazo[2,1-b]thiazol-3(2H)-one
CID 1276569
2-[(1-Phenylpyrrol-2-yl)methylene]-1,3-thiazolidino[3,2-a]benzimidazol-3-one
CID 674840
2-[[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1099762
(2Z)-2-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 5440507
2-[(3-Fluoro-4-pyrrolidinylphenyl)methylene]-1,3-thiazolidino[3,2-a]benzimidaz ol-3-one
CID 2186762
(2E)-2-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}methylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 1808879
(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5290438
8-methyl-2-[(3-phenyl-1H-pyrazol-4-yl)methylene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 24113280
(2Z)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 683467
(2Z)-2-{[1-acetyl-3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene}-6,7-dimethyl[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 5292039
(2E)-2-{[3-(4-fluorophenyl)-1-propanoyl-1H-pyrazol-4-yl]methylidene}-6,7-dimethyl[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 1044525
2-{[1-(2-fluorobenzyl)-1H-indol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 1239203

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile (CID 6224212) is 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The InChIKey is MCLVJKGTOCQBNX-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H14FN5OS/c23-16-8-6-14(7-9-16)20-15(13-27(26-20)11-3-10-24)12-19-21(29)28-18-5-2-1-4-17(18)25-22(28)30-19/h1-2,4-9,12-13H,3,11H2/b19-12-.
What are the key properties of 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile?
3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile has a molecular weight of 415.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 6224212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).