2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C28H23N3O3S — CID 3825026

About 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3825026) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 3825026
• Molecular Formula: C28H23N3O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: COc1ccc(OCCCn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)cc1
• InChI: InChI=1S/C28H23N3O3S/c1-33-20-11-13-21(14-12-20)34-16-6-15-30-18-19(22-7-2-4-9-24(22)30)17-26-27(32)31-25-10-5-3-8-23(25)29-28(31)35-26/h2-5,7-14,17-18H,6,15-16H2,1H3
• InChIKey: LOJMOPMHDAONHT-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 57.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3825026) is 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1ccc(OCCCn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)cc1.

What is the InChIKey of 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is LOJMOPMHDAONHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-33-20-11-13-21(14-12-20)34-16-6-15-30-18-19(22-7-2-4-9-24(22)30)17-26-27(32)31-25-10-5-3-8-23(25)29-28(31)35-26/h2-5,7-14,17-18H,6,15-16H2,1H3.

What are the key properties of 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 481.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3825026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).