[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate

C36H32N6O2S2 — CID 59348845

About [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate

[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate (PubChem CID 59348845) has the molecular formula C36H32N6O2S2 and a molecular weight of 644.83 g/mol. Its IUPAC name is [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate.

Molecular Properties

• Compound Name: [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate
• PubChem CID: 59348845
• Molecular Formula: C36H32N6O2S2
• Molecular Weight: 644.83 g/mol
• Exact Mass: 644.20
• IUPAC Name: [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate
• SMILES: CCc1ccc(-c2ccc(C(=O)Oc3ccc(/N=N/c4cc5sc(/N=N/c6ccc(N(CC)CC)cc6)nc5s4)cc3)cc2)cc1
• InChI: InChI=1S/C36H32N6O2S2/c1-4-24-7-9-25(10-8-24)26-11-13-27(14-12-26)35(43)44-31-21-17-29(18-22-31)38-40-33-23-32-34(46-33)37-36(45-32)41-39-28-15-19-30(20-16-28)42(5-2)6-3/h7-23H,4-6H2,1-3H3/b40-38+,41-39+
• InChIKey: KAPJKDNPUHBGHR-QYGUTFKISA-N
• XLogP: 11.48
• TPSA: 91.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.83
LogP ≤ 5	11.48
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate (CID 59348845) is [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate.

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

The canonical SMILES for [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate is CCc1ccc(-c2ccc(C(=O)Oc3ccc(/N=N/c4cc5sc(/N=N/c6ccc(N(CC)CC)cc6)nc5s4)cc3)cc2)cc1.

What is the InChIKey of [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate?

The InChIKey is KAPJKDNPUHBGHR-QYGUTFKISA-N. The full InChI is InChI=1S/C36H32N6O2S2/c1-4-24-7-9-25(10-8-24)26-11-13-27(14-12-26)35(43)44-31-21-17-29(18-22-31)38-40-33-23-32-34(46-33)37-36(45-32)41-39-28-15-19-30(20-16-28)42(5-2)6-3/h7-23H,4-6H2,1-3H3/b40-38+,41-39+.

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

[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate has a molecular weight of 644.83 g/mol, XLogP of 11.48, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate is sourced from PubChem (CID 59348845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).