5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C13H9N3OS — CID 753452

IUPAC5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H9N3OS/c14-8-10-11(9-4-2-1-3-5-9)15-13-16(12(10)17)6-7-18-13/h1-5H,6-7H2
InChIKeyBBELKAYISRLZDD-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.89
Rot. Bonds1

About 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 753452) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID753452
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H9N3OS/c14-8-10-11(9-4-2-1-3-5-9)15-13-16(12(10)17)6-7-18-13/h1-5H,6-7H2
InChIKeyBBELKAYISRLZDD-UHFFFAOYSA-N
XLogP1.89
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.89
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
7-(3-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4909551
N-benzyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3235738
6-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3845245
5H-Thiazolo(3,2-a)pyrimidin-5-one, 2,3,6,7-tetrahydro-7-phenyl-
CID 3067452
7-(4-fluorophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 2980784
3-Benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3245315
7-[[Bis(prop-2-enyl)amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4782338
7-(4-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974274
7-(2,4-Dichlorophenyl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 3244706
1-Methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile
CID 703420

Frequently Asked Questions

What is the IUPAC name of 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 753452) is 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccccc2)nc2n(c1=O)CCS2.
What is the InChIKey of 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is BBELKAYISRLZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c14-8-10-11(9-4-2-1-3-5-9)15-13-16(12(10)17)6-7-18-13/h1-5H,6-7H2.
What are the key properties of 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 255.30 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 753452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).