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

C15H13N3O3S — CID 4903300

IUPAC7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)c(OC)c1
InChIInChI=1S/C15H13N3O3S/c1-20-9-3-4-10(12(7-9)21-2)13-11(8-16)14(19)18-5-6-22-15(18)17-13/h3-4,7H,5-6H2,1-2H3
InChIKeyFVZBRAXUNKYZPJ-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.90
Rot. Bonds3

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

7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 4903300) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID4903300
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)c(OC)c1
InChIInChI=1S/C15H13N3O3S/c1-20-9-3-4-10(12(7-9)21-2)13-11(8-16)14(19)18-5-6-22-15(18)17-13/h3-4,7H,5-6H2,1-2H3
InChIKeyFVZBRAXUNKYZPJ-UHFFFAOYSA-N
XLogP1.90
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(4-Methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 625240
7-(4-Ethoxyphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 627043
5-Oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4870145
7-(3,4-Dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 748012
8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 3236202
1-Allyl-2-(allylthio)-4-(4-methoxyphenyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 2058386
6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3(2H)-one
CID 3127414
4-(4-Methoxyphenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 13381280
2-Benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile
CID 71718336
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one
CID 11748721
ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2864113
7-(3-Methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 14911957

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 4903300) is 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)c(OC)c1.
What is the InChIKey of 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is FVZBRAXUNKYZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-9-3-4-10(12(7-9)21-2)13-11(8-16)14(19)18-5-6-22-15(18)17-13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 315.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4903300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).