5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole

C33H31ClN2O2S2 — CID 155519404

About 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole

5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole (PubChem CID 155519404) has the molecular formula C33H31ClN2O2S2 and a molecular weight of 587.21 g/mol. Its IUPAC name is 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole
• PubChem CID: 155519404
• Molecular Formula: C33H31ClN2O2S2
• Molecular Weight: 587.21 g/mol
• Exact Mass: 586.15
• IUPAC Name: 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole
• SMILES: Clc1ccc2sc(SCCCc3ccc(OC4C5CCC(N5)C4OCc4ccc5ccccc5c4)cc3)nc2c1
• InChI: InChI=1S/C33H31ClN2O2S2/c34-25-11-16-30-29(19-25)36-33(40-30)39-17-3-4-21-8-12-26(13-9-21)38-32-28-15-14-27(35-28)31(32)37-20-22-7-10-23-5-1-2-6-24(23)18-22/h1-2,5-13,16,18-19,27-28,31-32,35H,3-4,14-15,17,20H2
• InChIKey: OKVPDRFZJHVUKN-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.21
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
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 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole?

The IUPAC name of 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole (CID 155519404) is 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole.

What is the SMILES notation for 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole?

The canonical SMILES for 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole is Clc1ccc2sc(SCCCc3ccc(OC4C5CCC(N5)C4OCc4ccc5ccccc5c4)cc3)nc2c1.

What is the InChIKey of 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole?

The InChIKey is OKVPDRFZJHVUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O2S2/c34-25-11-16-30-29(19-25)36-33(40-30)39-17-3-4-21-8-12-26(13-9-21)38-32-28-15-14-27(35-28)31(32)37-20-22-7-10-23-5-1-2-6-24(23)18-22/h1-2,5-13,16,18-19,27-28,31-32,35H,3-4,14-15,17,20H2.

What are the key properties of 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole?

5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole has a molecular weight of 587.21 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[3-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenyl]propylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 155519404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).