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

C22H21N7O5S — CID 123542526

IUPAC2-[[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
InChIInChI=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+
InChIKeyVTISKDGFGWFQIQ-CYYJNZCTSA-N
MW495.52 g/mol
LogP5.97
Rot. Bonds13

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 Name2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
PubChem CID123542526
Molecular FormulaC22H21N7O5S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Name2-[[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
InChIInChI=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+
InChIKeyVTISKDGFGWFQIQ-CYYJNZCTSA-N
XLogP5.97
TPSA176.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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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).