5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile

C21H12FN5O2S — CID 50943062

IUPAC5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2sc(C(=O)N3CNC(=O)C3)nc2-c2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C21H12FN5O2S/c22-16-5-4-13(7-15(16)9-24)18-19(14-3-1-2-12(6-14)8-23)30-20(26-18)21(29)27-10-17(28)25-11-27/h1-7H,10-11H2,(H,25,28)
InChIKeyYYWHOLIRSDEJDB-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.89
Rot. Bonds3

About 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile

5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile (PubChem CID 50943062) has the molecular formula C21H12FN5O2S and a molecular weight of 417.43 g/mol. Its IUPAC name is 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
PubChem CID50943062
Molecular FormulaC21H12FN5O2S
Molecular Weight417.43 g/mol
Exact Mass417.07
IUPAC Name5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2sc(C(=O)N3CNC(=O)C3)nc2-c2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C21H12FN5O2S/c22-16-5-4-13(7-15(16)9-24)18-19(14-3-1-2-12(6-14)8-23)30-20(26-18)21(29)27-10-17(28)25-11-27/h1-7H,10-11H2,(H,25,28)
InChIKeyYYWHOLIRSDEJDB-UHFFFAOYSA-N
XLogP2.89
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10100046, Example 19
CID 118626861
N1-(2-cyanophenyl)-N2-(2-(2-(3-fluorophenyl)thiazol-4-yl)ethyl)oxalamide
CID 7216670
N'-(2-Cyanophenyl)-N-{2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-YL]ethyl}ethanediamide
CID 7223011
N'-(2-Cyanophenyl)-N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-YL]ethyl}ethanediamide
CID 7522147
1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide
CID 75554224
N1-(2-(4-methyl-2-(m-tolyl)thiazol-5-yl)ethyl)-N2-(1-phenylethyl)oxalamide
CID 18563027
(5E)-5-[(4,5-diphenyl-1,3-thiazol-2-yl)imino]-3-methylimidazolidine-2,4-dione
CID 136124424
N1-(2-cyanophenyl)-N2-(2-(2-(4-fluorophenyl)-4-methylthiazol-5-yl)ethyl)oxalamide
CID 7216495
N'-(2,6-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
CID 7216510
N'-(2,6-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
CID 7216543
N'-(2-Fluorophenyl)-N-{2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-YL]ethyl}ethanediamide
CID 7223012
N1-(2,4-difluorophenyl)-N2-(2-(4-methyl-2-(m-tolyl)thiazol-5-yl)ethyl)oxalamide
CID 7223013

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile (CID 50943062) is 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile is N#Cc1cccc(-c2sc(C(=O)N3CNC(=O)C3)nc2-c2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The InChIKey is YYWHOLIRSDEJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FN5O2S/c22-16-5-4-13(7-15(16)9-24)18-19(14-3-1-2-12(6-14)8-23)30-20(26-18)21(29)27-10-17(28)25-11-27/h1-7H,10-11H2,(H,25,28).
What are the key properties of 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile has a molecular weight of 417.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-cyanophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 50943062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).