2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C26H30N2O2S — CID 4017118

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 4017118) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 4017118
• Molecular Formula: C26H30N2O2S
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.20
• IUPAC Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: Cc1cc2nc3sc(=Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=O)n3c2cc1C
• InChI: InChI=1S/C26H30N2O2S/c1-14-9-19-20(10-15(14)2)28-23(30)21(31-24(28)27-19)13-16-11-17(25(3,4)5)22(29)18(12-16)26(6,7)8/h9-13,29H,1-8H3
• InChIKey: DGEWTFSFRBMLPI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 4017118) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2nc3sc(=Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=O)n3c2cc1C.

What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is DGEWTFSFRBMLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-14-9-19-20(10-15(14)2)28-23(30)21(31-24(28)27-19)13-16-11-17(25(3,4)5)22(29)18(12-16)26(6,7)8/h9-13,29H,1-8H3.

What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 434.61 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 4017118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).