3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C18H17N3OS2 — CID 3394644

About 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 3394644) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• PubChem CID: 3394644
• Molecular Formula: C18H17N3OS2
• Molecular Weight: 355.49 g/mol
• Exact Mass: 355.08
• IUPAC Name: 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• SMILES: CCc1ccc(N2CN=c3sc(=Cc4cccs4)c(=O)n3C2)cc1
• InChI: InChI=1S/C18H17N3OS2/c1-2-13-5-7-14(8-6-13)20-11-19-18-21(12-20)17(22)16(24-18)10-15-4-3-9-23-15/h3-10H,2,11-12H2,1H3
• InChIKey: DVEKPSJGRWQGCB-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 37.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.49
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The IUPAC name of 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 3394644) is 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

What is the SMILES notation for 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The canonical SMILES for 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is CCc1ccc(N2CN=c3sc(=Cc4cccs4)c(=O)n3C2)cc1.

What is the InChIKey of 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The InChIKey is DVEKPSJGRWQGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-2-13-5-7-14(8-6-13)20-11-19-18-21(12-20)17(22)16(24-18)10-15-4-3-9-23-15/h3-10H,2,11-12H2,1H3.

What are the key properties of 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 355.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 3394644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).