N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide

C28H26N2O6S2 — CID 134479225

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide (PubChem CID 134479225) has the molecular formula C28H26N2O6S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
• PubChem CID: 134479225
• Molecular Formula: C28H26N2O6S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
• SMILES: C#Cc1ccc(OC(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c2ccc(S(=O)(=O)CC)cc2)c(C)c1
• InChI: InChI=1S/C28H26N2O6S2/c1-6-18-8-13-22(17(3)14-18)36-26(19-9-11-20(12-10-19)38(32,33)7-2)27(31)30-28-29-21-15-23(34-4)24(35-5)16-25(21)37-28/h1,8-16,26H,7H2,2-5H3,(H,29,30,31)
• InChIKey: OSOPOMZWULPNPK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide (CID 134479225) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide is C#Cc1ccc(OC(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c2ccc(S(=O)(=O)CC)cc2)c(C)c1.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide?

The InChIKey is OSOPOMZWULPNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S2/c1-6-18-8-13-22(17(3)14-18)36-26(19-9-11-20(12-10-19)38(32,33)7-2)27(31)30-28-29-21-15-23(34-4)24(35-5)16-25(21)37-28/h1,8-16,26H,7H2,2-5H3,(H,29,30,31).

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide has a molecular weight of 550.66 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide is sourced from PubChem (CID 134479225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).