2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H11N3OS — CID 620883

IUPAC2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C13H11N3OS/c1-2-11-15-16-12(17)8-10(14-13(16)18-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyWTJPLCZCNNXYPX-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.38
Rot. Bonds2

About 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 620883) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID620883
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C13H11N3OS/c1-2-11-15-16-12(17)8-10(14-13(16)18-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyWTJPLCZCNNXYPX-UHFFFAOYSA-N
XLogP2.38
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 2835393
6-bromo-7-methyl-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 792220
6-Methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one;hydrobromide
CID 6602873
2-(3-Fluorophenyl)-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 145981525
2-(4-Methylphenyl)-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 145988073
2-Phenyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 145991003
2-(3,5-Dimethylphenyl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 145991690
2-(3,5-Dimethylphenyl)-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 145993335
7-methyl-2-[4-(trifluoromethyl)phenyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 1485812
2-(4-Ethylphenyl)-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 145989741
5H-1,3,4-Thiadiazolo(2,3-b)quinazolin-5-one, 6,7,8,9-tetrahydro-2-phenyl-
CID 3087983
2-(2-Fluorophenyl)-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 145986829

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 620883) is 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(-c3ccccc3)nc2s1.
What is the InChIKey of 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WTJPLCZCNNXYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-2-11-15-16-12(17)8-10(14-13(16)18-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 257.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 620883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).