(4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid

C17H15AsClN3O7S — CID 174417095

IUPAC(4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=C(O)c1nc(-c2nccs2)ccc1Cl
InChIInChI=1S/C9H5ClN2O2S.C8H10AsNO5/c10-5-1-2-6(8-11-3-4-15-8)12-7(5)9(13)14;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-4H,(H,13,14);2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeySJKZYPIXYDVNRS-UHFFFAOYSA-N
MW515.76 g/mol
LogP2.26
Rot. Bonds5

About (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid

(4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid (PubChem CID 174417095) has the molecular formula C17H15AsClN3O7S and a molecular weight of 515.76 g/mol. Its IUPAC name is (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid
PubChem CID174417095
Molecular FormulaC17H15AsClN3O7S
Molecular Weight515.76 g/mol
Exact Mass514.95
IUPAC Name(4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=C(O)c1nc(-c2nccs2)ccc1Cl
InChIInChI=1S/C9H5ClN2O2S.C8H10AsNO5/c10-5-1-2-6(8-11-3-4-15-8)12-7(5)9(13)14;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-4H,(H,13,14);2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeySJKZYPIXYDVNRS-UHFFFAOYSA-N
XLogP2.26
TPSA158.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.76
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid?
The IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid (CID 174417095) is (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid?
The canonical SMILES for (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid is CC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=C(O)c1nc(-c2nccs2)ccc1Cl.
What is the InChIKey of (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid?
The InChIKey is SJKZYPIXYDVNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S.C8H10AsNO5/c10-5-1-2-6(8-11-3-4-15-8)12-7(5)9(13)14;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-4H,(H,13,14);2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid?
(4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid has a molecular weight of 515.76 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 174417095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).