7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C13H8FN3OS — CID 2980784

IUPAC7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H8FN3OS/c14-9-3-1-8(2-4-9)11-10(7-15)12(18)17-5-6-19-13(17)16-11/h1-4H,5-6H2
InChIKeyNKUOGZJZTAGSTN-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.03
Rot. Bonds1

About 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 2980784) has the molecular formula C13H8FN3OS and a molecular weight of 273.29 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID2980784
Molecular FormulaC13H8FN3OS
Molecular Weight273.29 g/mol
Exact Mass273.04
IUPAC Name7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H8FN3OS/c14-9-3-1-8(2-4-9)11-10(7-15)12(18)17-5-6-19-13(17)16-11/h1-4H,5-6H2
InChIKeyNKUOGZJZTAGSTN-UHFFFAOYSA-N
XLogP2.03
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

7-(4-tert-Butylphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 626649
4-(2-Fluorophenyl)-1-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 685287
3-Ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197607
5-Oxo-7-phenyl-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 753452
3-Benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3245315
3-Ethyl-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197606
1-Methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile
CID 703420
N-benzyl-N-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3236249
3-Benzyl-6-methyl-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3237667
N-(4-fluorobenzyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5013256
2-(Allylthio)-6-oxo-4-phenyl-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135448862
2-(2-diethylaminoethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135958441

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 2980784) is 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc2n(c1=O)CCS2.
What is the InChIKey of 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is NKUOGZJZTAGSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3OS/c14-9-3-1-8(2-4-9)11-10(7-15)12(18)17-5-6-19-13(17)16-11/h1-4H,5-6H2.
What are the key properties of 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 273.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 2980784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).