5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one

C36H27N3OS — CID 137406122

About 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one

5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one (PubChem CID 137406122) has the molecular formula C36H27N3OS and a molecular weight of 549.70 g/mol. Its IUPAC name is 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one.

Molecular Properties

• Compound Name: 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one
• PubChem CID: 137406122
• Molecular Formula: C36H27N3OS
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.19
• IUPAC Name: 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one
• SMILES: O=C1C(=Cc2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCc2scnc21
• InChI: InChI=1S/C36H27N3OS/c40-35-27(20-21-33-34(35)38-25-41-33)22-26-12-10-11-19-31(26)32-23-39(24-37-32)36(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-19,22-25H,20-21H2
• InChIKey: AOQLNZGSAPUPIW-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one?

The IUPAC name of 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one (CID 137406122) is 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one.

What is the SMILES notation for 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one?

The canonical SMILES for 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one is O=C1C(=Cc2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCc2scnc21.

What is the InChIKey of 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one?

The InChIKey is AOQLNZGSAPUPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3OS/c40-35-27(20-21-33-34(35)38-25-41-33)22-26-12-10-11-19-31(26)32-23-39(24-37-32)36(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-19,22-25H,20-21H2.

What are the key properties of 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one?

5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one has a molecular weight of 549.70 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one is sourced from PubChem (CID 137406122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).