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

C13H8ClN3OS — CID 684973

IUPAC7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H8ClN3OS/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
InChIKeyRNKRUOZWPAGZSO-UHFFFAOYSA-N
MW289.75 g/mol
LogP2.54
Rot. Bonds1

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

7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 684973) has the molecular formula C13H8ClN3OS and a molecular weight of 289.75 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID684973
Molecular FormulaC13H8ClN3OS
Molecular Weight289.75 g/mol
Exact Mass289.01
IUPAC Name7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H8ClN3OS/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
InChIKeyRNKRUOZWPAGZSO-UHFFFAOYSA-N
XLogP2.54
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 684973) is 7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCS2.
What is the InChIKey of 7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is RNKRUOZWPAGZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3OS/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-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 289.75 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 684973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).