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

C13H8N4O3S — CID 4974274

IUPAC7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H8N4O3S/c14-7-10-11(8-1-3-9(4-2-8)17(19)20)15-13-16(12(10)18)5-6-21-13/h1-4H,5-6H2
InChIKeyQKZPJANCTHCSGQ-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.80
Rot. Bonds2

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

7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 4974274) has the molecular formula C13H8N4O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID4974274
Molecular FormulaC13H8N4O3S
Molecular Weight300.30 g/mol
Exact Mass300.03
IUPAC Name7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H8N4O3S/c14-7-10-11(8-1-3-9(4-2-8)17(19)20)15-13-16(12(10)18)5-6-21-13/h1-4H,5-6H2
InChIKeyQKZPJANCTHCSGQ-UHFFFAOYSA-N
XLogP1.80
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 4974274) is 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2n(c1=O)CCS2.
What is the InChIKey of 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is QKZPJANCTHCSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3S/c14-7-10-11(8-1-3-9(4-2-8)17(19)20)15-13-16(12(10)18)5-6-21-13/h1-4H,5-6H2.
What are the key properties of 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 300.30 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4974274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).