butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate

C26H26N6O2S2 — CID 129101773

About butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate

butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate (PubChem CID 129101773) has the molecular formula C26H26N6O2S2 and a molecular weight of 518.67 g/mol. Its IUPAC name is butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate
• PubChem CID: 129101773
• Molecular Formula: C26H26N6O2S2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.16
• IUPAC Name: butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate
• SMILES: CCCCOC(=O)c1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N5CCCC5)cc4)nc3s2)cc1
• InChI: InChI=1S/C26H26N6O2S2/c1-2-3-16-34-25(33)18-6-8-19(9-7-18)28-30-23-17-22-24(36-23)27-26(35-22)31-29-20-10-12-21(13-11-20)32-14-4-5-15-32/h6-13,17H,2-5,14-16H2,1H3/b30-28+,31-29+
• InChIKey: MIUQGDFTEZXQPW-FUEWEDNTSA-N
• XLogP: 8.75
• TPSA: 91.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate?

The IUPAC name of butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate (CID 129101773) is butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate.

What is the SMILES notation for butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate?

The canonical SMILES for butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate is CCCCOC(=O)c1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N5CCCC5)cc4)nc3s2)cc1.

What is the InChIKey of butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate?

The InChIKey is MIUQGDFTEZXQPW-FUEWEDNTSA-N. The full InChI is InChI=1S/C26H26N6O2S2/c1-2-3-16-34-25(33)18-6-8-19(9-7-18)28-30-23-17-22-24(36-23)27-26(35-22)31-29-20-10-12-21(13-11-20)32-14-4-5-15-32/h6-13,17H,2-5,14-16H2,1H3/b30-28+,31-29+.

What are the key properties of butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate?

butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate has a molecular weight of 518.67 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate is sourced from PubChem (CID 129101773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).