2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C30H27N3O2S — CID 4295548

About 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 4295548) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 4295548
• Molecular Formula: C30H27N3O2S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.18
• IUPAC Name: 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: Cc1ccc(C)c(OCCCn2c(C)c(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)c1
• InChI: InChI=1S/C30H27N3O2S/c1-19-13-14-20(2)27(17-19)35-16-8-15-32-21(3)23(22-9-4-6-11-25(22)32)18-28-29(34)33-26-12-7-5-10-24(26)31-30(33)36-28/h4-7,9-14,17-18H,8,15-16H2,1-3H3
• InChIKey: OXDWGGQZMRUSAM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 4295548) is 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1ccc(C)c(OCCCn2c(C)c(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)c1.

What is the InChIKey of 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is OXDWGGQZMRUSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-19-13-14-20(2)27(17-19)35-16-8-15-32-21(3)23(22-9-4-6-11-25(22)32)18-28-29(34)33-26-12-7-5-10-24(26)31-30(33)36-28/h4-7,9-14,17-18H,8,15-16H2,1-3H3.

What are the key properties of 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 493.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(2,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 4295548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).