2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole

C35H35NO7S — CID 72665072

About 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole

2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole (PubChem CID 72665072) has the molecular formula C35H35NO7S and a molecular weight of 613.73 g/mol. Its IUPAC name is 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole
• PubChem CID: 72665072
• Molecular Formula: C35H35NO7S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole
• SMILES: COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OCCCOc1cc(-c2nc3ccccc3s2)ccc1OC
• InChI: InChI=1S/C35H35NO7S/c1-37-27-15-13-23(11-12-24-20-31(39-3)34(41-5)32(21-24)40-4)19-29(27)42-17-8-18-43-30-22-25(14-16-28(30)38-2)35-36-26-9-6-7-10-33(26)44-35/h6-7,9-16,19-22H,8,17-18H2,1-5H3
• InChIKey: XEMWRQSSJPYWOW-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 77.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole (CID 72665072) is 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole is COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OCCCOc1cc(-c2nc3ccccc3s2)ccc1OC.

What is the InChIKey of 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole?

The InChIKey is XEMWRQSSJPYWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO7S/c1-37-27-15-13-23(11-12-24-20-31(39-3)34(41-5)32(21-24)40-4)19-29(27)42-17-8-18-43-30-22-25(14-16-28(30)38-2)35-36-26-9-6-7-10-33(26)44-35/h6-7,9-16,19-22H,8,17-18H2,1-5H3.

What are the key properties of 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole?

2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole has a molecular weight of 613.73 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 72665072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).