(2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C32H33ClN2O5S — CID 6112650

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

(2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 6112650) has the molecular formula C32H33ClN2O5S and a molecular weight of 593.15 g/mol. Its IUPAC name is (2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 6112650
• Molecular Formula: C32H33ClN2O5S
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.18
• IUPAC Name: (2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: CCCCCCOc1ccc(OCCOc2c(Cl)cc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OCC)cc1
• InChI: InChI=1S/C32H33ClN2O5S/c1-3-5-6-9-16-38-23-12-14-24(15-13-23)39-17-18-40-30-25(33)19-22(20-28(30)37-4-2)21-29-31(36)35-27-11-8-7-10-26(27)34-32(35)41-29/h7-8,10-15,19-21H,3-6,9,16-18H2,1-2H3/b29-21-
• InChIKey: JITHQVUFPXVFBC-ANYBSYGZSA-N
• XLogP: 6.93
• TPSA: 71.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 6112650) is (2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

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

The canonical SMILES for (2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCCCCCOc1ccc(OCCOc2c(Cl)cc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OCC)cc1.

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

The InChIKey is JITHQVUFPXVFBC-ANYBSYGZSA-N. The full InChI is InChI=1S/C32H33ClN2O5S/c1-3-5-6-9-16-38-23-12-14-24(15-13-23)39-17-18-40-30-25(33)19-22(20-28(30)37-4-2)21-29-31(36)35-27-11-8-7-10-26(27)34-32(35)41-29/h7-8,10-15,19-21H,3-6,9,16-18H2,1-2H3/b29-21-.

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

(2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 593.15 g/mol, XLogP of 6.93, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 6112650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).