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

C14H11N3O2S — CID 625240

IUPAC7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C14H11N3O2S/c1-19-10-4-2-9(3-5-10)12-11(8-15)13(18)17-6-7-20-14(17)16-12/h2-5H,6-7H2,1H3
InChIKeyCMJRGUXJJMUYHH-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.90
Rot. Bonds2

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

7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 625240) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID625240
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C14H11N3O2S/c1-19-10-4-2-9(3-5-10)12-11(8-15)13(18)17-6-7-20-14(17)16-12/h2-5H,6-7H2,1H3
InChIKeyCMJRGUXJJMUYHH-UHFFFAOYSA-N
XLogP1.90
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.90
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-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 625240) is 7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is CMJRGUXJJMUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-19-10-4-2-9(3-5-10)12-11(8-15)13(18)17-6-7-20-14(17)16-12/h2-5H,6-7H2,1H3.
What are the key properties of 7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 285.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 625240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).