1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone

C23H22N6OS2 — CID 129088574

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

1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone (PubChem CID 129088574) has the molecular formula C23H22N6OS2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone
• PubChem CID: 129088574
• Molecular Formula: C23H22N6OS2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.13
• IUPAC Name: 1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone
• SMILES: CCCN(C)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(C)=O)cc4)cc3s2)cc1
• InChI: InChI=1S/C23H22N6OS2/c1-4-13-29(3)19-11-9-18(10-12-19)26-28-23-24-22-20(31-23)14-21(32-22)27-25-17-7-5-16(6-8-17)15(2)30/h5-12,14H,4,13H2,1-3H3/b27-25+,28-26+
• InChIKey: VCNJSCJPDGPJNG-NBHCHVEOSA-N
• XLogP: 8.24
• TPSA: 82.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
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 1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone?

The IUPAC name of 1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone (CID 129088574) is 1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone.

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

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

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

The InChIKey is VCNJSCJPDGPJNG-NBHCHVEOSA-N. The full InChI is InChI=1S/C23H22N6OS2/c1-4-13-29(3)19-11-9-18(10-12-19)26-28-23-24-22-20(31-23)14-21(32-22)27-25-17-7-5-16(6-8-17)15(2)30/h5-12,14H,4,13H2,1-3H3/b27-25+,28-26+.

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

1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone has a molecular weight of 462.60 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone is sourced from PubChem (CID 129088574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).