2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C28H31N3O4S — CID 4552379

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 4552379) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 4552379
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: COc1ccc(Cc2nn3c(=O)c(=Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)sc3nc2=O)cc1
• InChI: InChI=1S/C28H31N3O4S/c1-27(2,3)19-12-17(13-20(23(19)32)28(4,5)6)15-22-25(34)31-26(36-22)29-24(33)21(30-31)14-16-8-10-18(35-7)11-9-16/h8-13,15,32H,14H2,1-7H3
• InChIKey: PVWTZUCLOWOOIE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
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 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 4552379) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is COc1ccc(Cc2nn3c(=O)c(=Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)sc3nc2=O)cc1.

What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The InChIKey is PVWTZUCLOWOOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-27(2,3)19-12-17(13-20(23(19)32)28(4,5)6)15-22-25(34)31-26(36-22)29-24(33)21(30-31)14-16-8-10-18(35-7)11-9-16/h8-13,15,32H,14H2,1-7H3.

What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 505.64 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 4552379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).