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

C15H13N3O2S — CID 627043

IUPAC7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C15H13N3O2S/c1-2-20-11-5-3-10(4-6-11)13-12(9-16)14(19)18-7-8-21-15(18)17-13/h3-6H,2,7-8H2,1H3
InChIKeySCHWMLQBXDETSP-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.29
Rot. Bonds3

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

7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 627043) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID627043
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C15H13N3O2S/c1-2-20-11-5-3-10(4-6-11)13-12(9-16)14(19)18-7-8-21-15(18)17-13/h3-6H,2,7-8H2,1H3
InChIKeySCHWMLQBXDETSP-UHFFFAOYSA-N
XLogP2.29
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 627043) is 7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is SCHWMLQBXDETSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-20-11-5-3-10(4-6-11)13-12(9-16)14(19)18-7-8-21-15(18)17-13/h3-6H,2,7-8H2,1H3.
What are the key properties of 7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 299.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 627043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).