4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid

C23H22N6O2S2 — CID 129101587

About 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid

4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid (PubChem CID 129101587) has the molecular formula C23H22N6O2S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid
• PubChem CID: 129101587
• Molecular Formula: C23H22N6O2S2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.12
• IUPAC Name: 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid
• SMILES: CCCN(CC)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(=O)O)cc4)cc3s2)cc1
• InChI: InChI=1S/C23H22N6O2S2/c1-3-13-29(4-2)18-11-9-17(10-12-18)26-28-23-24-21-19(32-23)14-20(33-21)27-25-16-7-5-15(6-8-16)22(30)31/h5-12,14H,3-4,13H2,1-2H3,(H,30,31)/b27-25+,28-26+
• InChIKey: FPIOZUFOMOYYAL-NBHCHVEOSA-N
• XLogP: 8.12
• TPSA: 102.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid?

The IUPAC name of 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid (CID 129101587) is 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid.

What is the SMILES notation for 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid?

The canonical SMILES for 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid is CCCN(CC)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(=O)O)cc4)cc3s2)cc1.

What is the InChIKey of 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid?

The InChIKey is FPIOZUFOMOYYAL-NBHCHVEOSA-N. The full InChI is InChI=1S/C23H22N6O2S2/c1-3-13-29(4-2)18-11-9-17(10-12-18)26-28-23-24-21-19(32-23)14-20(33-21)27-25-16-7-5-15(6-8-16)22(30)31/h5-12,14H,3-4,13H2,1-2H3,(H,30,31)/b27-25+,28-26+.

What are the key properties of 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid?

4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid has a molecular weight of 478.60 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid is sourced from PubChem (CID 129101587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).