2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol

C26H36N4O7S — CID 170192286

About 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol

2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol (PubChem CID 170192286) has the molecular formula C26H36N4O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol
• PubChem CID: 170192286
• Molecular Formula: C26H36N4O7S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol
• SMILES: COc1cc(N(CCOCCO)CCOCCOCCO)c(OC)cc1/N=N/c1nc2c(C)cccc2s1
• InChI: InChI=1S/C26H36N4O7S/c1-19-5-4-6-24-25(19)27-26(38-24)29-28-20-17-23(34-3)21(18-22(20)33-2)30(7-11-35-13-9-31)8-12-36-15-16-37-14-10-32/h4-6,17-18,31-32H,7-16H2,1-3H3/b29-28+
• InChIKey: SSRQDQGOTWDYOO-ZQHSETAFSA-N
• XLogP: 3.88
• TPSA: 127.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol?

The IUPAC name of 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol (CID 170192286) is 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol?

The canonical SMILES for 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol is COc1cc(N(CCOCCO)CCOCCOCCO)c(OC)cc1/N=N/c1nc2c(C)cccc2s1.

What is the InChIKey of 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol?

The InChIKey is SSRQDQGOTWDYOO-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H36N4O7S/c1-19-5-4-6-24-25(19)27-26(38-24)29-28-20-17-23(34-3)21(18-22(20)33-2)30(7-11-35-13-9-31)8-12-36-15-16-37-14-10-32/h4-6,17-18,31-32H,7-16H2,1-3H3/b29-28+.

What are the key properties of 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol?

2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol has a molecular weight of 548.66 g/mol, XLogP of 3.88, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,5-dimethoxy-4-[(4-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethoxy]ethanol is sourced from PubChem (CID 170192286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).