2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C28H23ClN2O4S — CID 4594774

About 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 4594774) has the molecular formula C28H23ClN2O4S and a molecular weight of 519.02 g/mol. Its IUPAC name is 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 4594774
• Molecular Formula: C28H23ClN2O4S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.11
• IUPAC Name: 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: C=CCc1ccccc1OCCOc1c(Cl)cc(C=c2sc3nc4ccccc4n3c2=O)cc1OC
• InChI: InChI=1S/C28H23ClN2O4S/c1-3-8-19-9-4-7-12-23(19)34-13-14-35-26-20(29)15-18(16-24(26)33-2)17-25-27(32)31-22-11-6-5-10-21(22)30-28(31)36-25/h3-7,9-12,15-17H,1,8,13-14H2,2H3
• InChIKey: OEKRHKGWHAHTAI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 62.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 4594774) is 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

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

The canonical SMILES for 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is C=CCc1ccccc1OCCOc1c(Cl)cc(C=c2sc3nc4ccccc4n3c2=O)cc1OC.

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

The InChIKey is OEKRHKGWHAHTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O4S/c1-3-8-19-9-4-7-12-23(19)34-13-14-35-26-20(29)15-18(16-24(26)33-2)17-25-27(32)31-22-11-6-5-10-21(22)30-28(31)36-25/h3-7,9-12,15-17H,1,8,13-14H2,2H3.

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

2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 519.02 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 4594774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).