6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C19H15N3O2S2 — CID 3490960

About 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3490960) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 3490960
• Molecular Formula: C19H15N3O2S2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.06
• IUPAC Name: 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: Cc1ccc(Cc2nn3c(=O)c(=Cc4sccc4C)sc3nc2=O)cc1
• InChI: InChI=1S/C19H15N3O2S2/c1-11-3-5-13(6-4-11)9-14-17(23)20-19-22(21-14)18(24)16(26-19)10-15-12(2)7-8-25-15/h3-8,10H,9H2,1-2H3
• InChIKey: UWAJDNKDYBMXCY-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 64.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3490960) is 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

What is the SMILES notation for 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The canonical SMILES for 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is Cc1ccc(Cc2nn3c(=O)c(=Cc4sccc4C)sc3nc2=O)cc1.

What is the InChIKey of 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The InChIKey is UWAJDNKDYBMXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-11-3-5-13(6-4-11)9-14-17(23)20-19-22(21-14)18(24)16(26-19)10-15-12(2)7-8-25-15/h3-8,10H,9H2,1-2H3.

What are the key properties of 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 381.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3490960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).