3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid

C13H12N4O7S3 — CID 54545211

IUPAC3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
SMILES[N-]=[N+]=Nc1ccc(SSCC(C(=O)O)(n2c(O)ccc2O)S(=O)(=O)O)cc1
InChIInChI=1S/C13H12N4O7S3/c14-16-15-8-1-3-9(4-2-8)26-25-7-13(12(20)21,27(22,23)24)17-10(18)5-6-11(17)19/h1-6,18-19H,7H2,(H,20,21)(H,22,23,24)
InChIKeyZGAXWPJMUAUURL-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.91
Rot. Bonds8

About 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid

3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid (PubChem CID 54545211) has the molecular formula C13H12N4O7S3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
PubChem CID54545211
Molecular FormulaC13H12N4O7S3
Molecular Weight432.46 g/mol
Exact Mass431.99
IUPAC Name3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
SMILES[N-]=[N+]=Nc1ccc(SSCC(C(=O)O)(n2c(O)ccc2O)S(=O)(=O)O)cc1
InChIInChI=1S/C13H12N4O7S3/c14-16-15-8-1-3-9(4-2-8)26-25-7-13(12(20)21,27(22,23)24)17-10(18)5-6-11(17)19/h1-6,18-19H,7H2,(H,20,21)(H,22,23,24)
InChIKeyZGAXWPJMUAUURL-UHFFFAOYSA-N
XLogP2.91
TPSA185.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid?
The IUPAC name of 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid (CID 54545211) is 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid.
What is the SMILES notation for 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid?
The canonical SMILES for 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid is [N-]=[N+]=Nc1ccc(SSCC(C(=O)O)(n2c(O)ccc2O)S(=O)(=O)O)cc1.
What is the InChIKey of 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid?
The InChIKey is ZGAXWPJMUAUURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O7S3/c14-16-15-8-1-3-9(4-2-8)26-25-7-13(12(20)21,27(22,23)24)17-10(18)5-6-11(17)19/h1-6,18-19H,7H2,(H,20,21)(H,22,23,24).
What are the key properties of 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid?
3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid has a molecular weight of 432.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid is sourced from PubChem (CID 54545211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).