2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid

C22H21N7O5S — CID 123542526

About 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid

2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid (PubChem CID 123542526) has the molecular formula C22H21N7O5S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
• PubChem CID: 123542526
• Molecular Formula: C22H21N7O5S
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.13
• IUPAC Name: 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
• SMILES: [N-]=[N+]=NCCCCOc1ccc(-c2csc(/N=N/C(Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1
• InChI: InChI=1S/C22H21N7O5S/c23-28-24-11-3-4-12-34-17-9-7-15(8-10-17)19-14-35-22(25-19)27-26-18(21(30)31)13-16-5-1-2-6-20(16)29(32)33/h1-2,5-10,14,18H,3-4,11-13H2,(H,30,31)/b27-26+
• InChIKey: VTISKDGFGWFQIQ-CYYJNZCTSA-N
• XLogP: 5.97
• TPSA: 176.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid?

The IUPAC name of 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid (CID 123542526) is 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid.

What is the SMILES notation for 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid?

The canonical SMILES for 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid is [N-]=[N+]=NCCCCOc1ccc(-c2csc(/N=N/C(Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1.

What is the InChIKey of 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid?

The InChIKey is VTISKDGFGWFQIQ-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H21N7O5S/c23-28-24-11-3-4-12-34-17-9-7-15(8-10-17)19-14-35-22(25-19)27-26-18(21(30)31)13-16-5-1-2-6-20(16)29(32)33/h1-2,5-10,14,18H,3-4,11-13H2,(H,30,31)/b27-26+.

What are the key properties of 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid?

2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid has a molecular weight of 495.52 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 123542526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).