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

C21H17N3O3S — CID 2142590

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

(2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 2142590) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: (2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 2142590
• Molecular Formula: C21H17N3O3S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.10
• IUPAC Name: (2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(C)cc4)sc3nc2=O)cc1
• InChI: InChI=1S/C21H17N3O3S/c1-13-3-5-15(6-4-13)12-18-20(26)24-21(28-18)22-19(25)17(23-24)11-14-7-9-16(27-2)10-8-14/h3-10,12H,11H2,1-2H3/b18-12-
• InChIKey: IBGOFFYCPQMKEC-PDGQHHTCSA-N
• XLogP: 1.97
• TPSA: 73.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	1.97
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 (2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of (2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 2142590) is (2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

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

The canonical SMILES for (2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(C)cc4)sc3nc2=O)cc1.

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

The InChIKey is IBGOFFYCPQMKEC-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-3-5-15(6-4-13)12-18-20(26)24-21(28-18)22-19(25)17(23-24)11-14-7-9-16(27-2)10-8-14/h3-10,12H,11H2,1-2H3/b18-12-.

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

(2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 391.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 2142590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).