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

C27H24F2N2O5S — CID 118296707

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

N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide (PubChem CID 118296707) has the molecular formula C27H24F2N2O5S and a molecular weight of 526.56 g/mol. Its IUPAC name is N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
• PubChem CID: 118296707
• Molecular Formula: C27H24F2N2O5S
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C\c2ccc(C)c(OCC(=O)Nc3nc4cc(F)c(F)cc4s3)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H24F2N2O5S/c1-15-5-6-16(7-8-17-10-22(33-2)26(35-4)23(11-17)34-3)9-21(15)36-14-25(32)31-27-30-20-12-18(28)19(29)13-24(20)37-27/h5-13H,14H2,1-4H3,(H,30,31,32)/b8-7-
• InChIKey: ASJHFQCRIKEUGL-FPLPWBNLSA-N
• XLogP: 6.10
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide?

The IUPAC name of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide (CID 118296707) is N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-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-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide?

The canonical SMILES for N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide is COc1cc(/C=C\c2ccc(C)c(OCC(=O)Nc3nc4cc(F)c(F)cc4s3)c2)cc(OC)c1OC.

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

The InChIKey is ASJHFQCRIKEUGL-FPLPWBNLSA-N. The full InChI is InChI=1S/C27H24F2N2O5S/c1-15-5-6-16(7-8-17-10-22(33-2)26(35-4)23(11-17)34-3)9-21(15)36-14-25(32)31-27-30-20-12-18(28)19(29)13-24(20)37-27/h5-13H,14H2,1-4H3,(H,30,31,32)/b8-7-.

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

N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide has a molecular weight of 526.56 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide is sourced from PubChem (CID 118296707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).