2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide

C27H25N3O5S2 — CID 145181372

About 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide

2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide (PubChem CID 145181372) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide
• PubChem CID: 145181372
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide
• SMILES: COCCSc1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1
• InChI: InChI=1S/C27H25N3O5S2/c1-32-12-13-36-20-10-6-18(7-11-20)25(35-19-8-4-17(16-28)5-9-19)26(31)30-27-29-21-14-22(33-2)23(34-3)15-24(21)37-27/h4-11,14-15,25H,12-13H2,1-3H3,(H,29,30,31)
• InChIKey: LSNYTYTZLHWNFL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 102.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide?

The IUPAC name of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide (CID 145181372) is 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide.

What is the SMILES notation for 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide?

The canonical SMILES for 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide is COCCSc1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1.

What is the InChIKey of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide?

The InChIKey is LSNYTYTZLHWNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-32-12-13-36-20-10-6-18(7-11-20)25(35-19-8-4-17(16-28)5-9-19)26(31)30-27-29-21-14-22(33-2)23(34-3)15-24(21)37-27/h4-11,14-15,25H,12-13H2,1-3H3,(H,29,30,31).

What are the key properties of 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide?

2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide has a molecular weight of 535.65 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 145181372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).