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

C22H18ClN3O4S — CID 6522452

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

(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 6522452) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 6522452
• Molecular Formula: C22H18ClN3O4S
• Molecular Weight: 455.92 g/mol
• Exact Mass: 455.07
• IUPAC Name: (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1OC
• InChI: InChI=1S/C22H18ClN3O4S/c1-3-30-17-9-6-14(11-18(17)29-2)12-19-21(28)26-22(31-19)24-20(27)16(25-26)10-13-4-7-15(23)8-5-13/h4-9,11-12H,3,10H2,1-2H3/b19-12-
• InChIKey: IUUSYJSCLHQLHB-UNOMPAQXSA-N
• XLogP: 2.71
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.92
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 6522452) is (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

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

The canonical SMILES for (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1OC.

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

The InChIKey is IUUSYJSCLHQLHB-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-3-30-17-9-6-14(11-18(17)29-2)12-19-21(28)26-22(31-19)24-20(27)16(25-26)10-13-4-7-15(23)8-5-13/h4-9,11-12H,3,10H2,1-2H3/b19-12-.

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

(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 455.92 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 6522452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).