2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole

C47H59N3O6S — CID 154486024

About 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole

2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole (PubChem CID 154486024) has the molecular formula C47H59N3O6S and a molecular weight of 794.07 g/mol. Its IUPAC name is 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole
• PubChem CID: 154486024
• Molecular Formula: C47H59N3O6S
• Molecular Weight: 794.07 g/mol
• Exact Mass: 793.41
• IUPAC Name: 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCN1CCN(CCCCCCOc2cccc(-c3nc4ccccc4s3)c2)CC1
• InChI: InChI=1S/C47H59N3O6S/c1-51-41-23-22-36(20-21-37-33-43(52-2)46(54-4)44(34-37)53-3)32-42(41)56-31-14-8-6-12-25-50-28-26-49(27-29-50)24-11-5-7-13-30-55-39-17-15-16-38(35-39)47-48-40-18-9-10-19-45(40)57-47/h9-10,15-23,32-35H,5-8,11-14,24-31H2,1-4H3/b21-20-
• InChIKey: DENSIIFMZSDPME-MRCUWXFGSA-N
• XLogP: 10.36
• TPSA: 74.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.07
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole (CID 154486024) is 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCN1CCN(CCCCCCOc2cccc(-c3nc4ccccc4s3)c2)CC1.

What is the InChIKey of 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole?

The InChIKey is DENSIIFMZSDPME-MRCUWXFGSA-N. The full InChI is InChI=1S/C47H59N3O6S/c1-51-41-23-22-36(20-21-37-33-43(52-2)46(54-4)44(34-37)53-3)32-42(41)56-31-14-8-6-12-25-50-28-26-49(27-29-50)24-11-5-7-13-30-55-39-17-15-16-38(35-39)47-48-40-18-9-10-19-45(40)57-47/h9-10,15-23,32-35H,5-8,11-14,24-31H2,1-4H3/b21-20-.

What are the key properties of 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole?

2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole has a molecular weight of 794.07 g/mol, XLogP of 10.36, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[4-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexyl]piperazin-1-yl]hexoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 154486024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).