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

C29H30N2O5S — CID 118296697

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

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide (PubChem CID 118296697) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
• PubChem CID: 118296697
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
• SMILES: CCc1ccc2nc(NC(=O)COc3cc(/C=C\c4cc(OC)c(OC)c(OC)c4)ccc3C)sc2c1
• InChI: InChI=1S/C29H30N2O5S/c1-6-19-11-12-22-26(16-19)37-29(30-22)31-27(32)17-36-23-13-20(8-7-18(23)2)9-10-21-14-24(33-3)28(35-5)25(15-21)34-4/h7-16H,6,17H2,1-5H3,(H,30,31,32)/b10-9-
• InChIKey: VPQHPHALJUJXPQ-KTKRTIGZSA-N
• XLogP: 6.38
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	6.38
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-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide?

The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide (CID 118296697) is N-(6-ethyl-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-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide?

The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide is CCc1ccc2nc(NC(=O)COc3cc(/C=C\c4cc(OC)c(OC)c(OC)c4)ccc3C)sc2c1.

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

The InChIKey is VPQHPHALJUJXPQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-6-19-11-12-22-26(16-19)37-29(30-22)31-27(32)17-36-23-13-20(8-7-18(23)2)9-10-21-14-24(33-3)28(35-5)25(15-21)34-4/h7-16H,6,17H2,1-5H3,(H,30,31,32)/b10-9-.

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

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide has a molecular weight of 518.64 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide is sourced from PubChem (CID 118296697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).