N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide

C27H24F2N2O6S — CID 123638482

About N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide

N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide (PubChem CID 123638482) has the molecular formula C27H24F2N2O6S and a molecular weight of 542.56 g/mol. Its IUPAC name is N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
• PubChem CID: 123638482
• Molecular Formula: C27H24F2N2O6S
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
• SMILES: COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2cc(F)c(F)cc2s1
• InChI: InChI=1S/C27H24F2N2O6S/c1-33-20-8-7-15(5-6-16-10-22(34-2)26(36-4)23(11-16)35-3)9-21(20)37-14-25(32)31-27-30-19-12-17(28)18(29)13-24(19)38-27/h5-13H,14H2,1-4H3,(H,30,31,32)
• InChIKey: RLOJTRHKSPQWIS-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide?

The IUPAC name of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide (CID 123638482) is N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide.

What is the SMILES notation for N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide?

The canonical SMILES for N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide is COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2cc(F)c(F)cc2s1.

What is the InChIKey of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide?

The InChIKey is RLOJTRHKSPQWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O6S/c1-33-20-8-7-15(5-6-16-10-22(34-2)26(36-4)23(11-16)35-3)9-21(20)37-14-25(32)31-27-30-19-12-17(28)18(29)13-24(19)38-27/h5-13H,14H2,1-4H3,(H,30,31,32).

What are the key properties of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide?

N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide has a molecular weight of 542.56 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide is sourced from PubChem (CID 123638482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).