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

C21H11F2N5O2S — CID 50942992

IUPAC5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2sc(C(=O)N3CNC(=O)C3)nc2-c2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C21H11F2N5O2S/c22-15-4-11(7-24)3-13(6-15)19-18(12-1-2-16(23)14(5-12)8-25)27-20(31-19)21(30)28-9-17(29)26-10-28/h1-6H,9-10H2,(H,26,29)
InChIKeyWYSUGVAETYXGHY-UHFFFAOYSA-N
MW435.42 g/mol
LogP3.03
Rot. Bonds3

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

5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile (PubChem CID 50942992) has the molecular formula C21H11F2N5O2S and a molecular weight of 435.42 g/mol. Its IUPAC name is 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
PubChem CID50942992
Molecular FormulaC21H11F2N5O2S
Molecular Weight435.42 g/mol
Exact Mass435.06
IUPAC Name5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2sc(C(=O)N3CNC(=O)C3)nc2-c2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C21H11F2N5O2S/c22-15-4-11(7-24)3-13(6-15)19-18(12-1-2-16(23)14(5-12)8-25)27-20(31-19)21(30)28-9-17(29)26-10-28/h1-6H,9-10H2,(H,26,29)
InChIKeyWYSUGVAETYXGHY-UHFFFAOYSA-N
XLogP3.03
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile (CID 50942992) is 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile is N#Cc1cc(F)cc(-c2sc(C(=O)N3CNC(=O)C3)nc2-c2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The InChIKey is WYSUGVAETYXGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F2N5O2S/c22-15-4-11(7-24)3-13(6-15)19-18(12-1-2-16(23)14(5-12)8-25)27-20(31-19)21(30)28-9-17(29)26-10-28/h1-6H,9-10H2,(H,26,29).
What are the key properties of 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile has a molecular weight of 435.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-cyano-5-fluorophenyl)-2-(4-oxoimidazolidine-1-carbonyl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 50942992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).