2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C22H18N4O5S — CID 3490497

About 2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3490497) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 3490497
• Molecular Formula: C22H18N4O5S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.10
• IUPAC Name: 2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: CCCOc1ccc(Cc2nn3c(=O)c(=Cc4ccccc4[N+](=O)[O-])sc3nc2=O)cc1
• InChI: InChI=1S/C22H18N4O5S/c1-2-11-31-16-9-7-14(8-10-16)12-17-20(27)23-22-25(24-17)21(28)19(32-22)13-15-5-3-4-6-18(15)26(29)30/h3-10,13H,2,11-12H2,1H3
• InChIKey: FJCIEERQTISZHI-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 116.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3490497) is 2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

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

The canonical SMILES for 2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCCOc1ccc(Cc2nn3c(=O)c(=Cc4ccccc4[N+](=O)[O-])sc3nc2=O)cc1.

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

The InChIKey is FJCIEERQTISZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-2-11-31-16-9-7-14(8-10-16)12-17-20(27)23-22-25(24-17)21(28)19(32-22)13-15-5-3-4-6-18(15)26(29)30/h3-10,13H,2,11-12H2,1H3.

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

2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 450.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3490497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).