7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H11N3OS — CID 13188213

IUPAC7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(/C=C/c2cc(=O)n3ncsc3n2)cc1
InChIInChI=1S/C14H11N3OS/c1-10-2-4-11(5-3-10)6-7-12-8-13(18)17-14(16-12)19-9-15-17/h2-9H,1H3/b7-6+
InChIKeyMRWCXJHAGWVOAH-VOTSOKGWSA-N
MW269.33 g/mol
LogP2.63
Rot. Bonds2

About 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13188213) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID13188213
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(/C=C/c2cc(=O)n3ncsc3n2)cc1
InChIInChI=1S/C14H11N3OS/c1-10-2-4-11(5-3-10)6-7-12-8-13(18)17-14(16-12)19-9-15-17/h2-9H,1H3/b7-6+
InChIKeyMRWCXJHAGWVOAH-VOTSOKGWSA-N
XLogP2.63
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 13188213) is 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(/C=C/c2cc(=O)n3ncsc3n2)cc1.
What is the InChIKey of 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MRWCXJHAGWVOAH-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-10-2-4-11(5-3-10)6-7-12-8-13(18)17-14(16-12)19-9-15-17/h2-9H,1H3/b7-6+.
What are the key properties of 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 269.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(4-methylphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13188213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).