2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C25H18BrClN2O4S — CID 2890317

About 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2890317) has the molecular formula C25H18BrClN2O4S and a molecular weight of 557.85 g/mol. Its IUPAC name is 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 2890317
• Molecular Formula: C25H18BrClN2O4S
• Molecular Weight: 557.85 g/mol
• Exact Mass: 555.99
• IUPAC Name: 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1OCCOc1ccc(Br)cc1
• InChI: InChI=1S/C25H18BrClN2O4S/c1-31-21-13-15(12-18(27)23(21)33-11-10-32-17-8-6-16(26)7-9-17)14-22-24(30)29-20-5-3-2-4-19(20)28-25(29)34-22/h2-9,12-14H,10-11H2,1H3
• InChIKey: PXJWJXKHDHZJDZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 62.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.85
LogP ≤ 5	5.34
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-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2890317) is 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1OCCOc1ccc(Br)cc1.

What is the InChIKey of 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is PXJWJXKHDHZJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN2O4S/c1-31-21-13-15(12-18(27)23(21)33-11-10-32-17-8-6-16(26)7-9-17)14-22-24(30)29-20-5-3-2-4-19(20)28-25(29)34-22/h2-9,12-14H,10-11H2,1H3.

What are the key properties of 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 557.85 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2890317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).