(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide

C24H23AsN4O6S — CID 174510255

IUPAC(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.Nc1ccc(-c2nccs2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C16H13N3OS.C8H10AsNO5/c17-13-7-6-12(16-18-8-9-21-16)10-14(13)19-15(20)11-4-2-1-3-5-11;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-10H,17H2,(H,19,20);2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyMOYXANVYHMNZBK-UHFFFAOYSA-N
MW570.46 g/mol
LogP3.35
Rot. Bonds6

About (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide

(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide (PubChem CID 174510255) has the molecular formula C24H23AsN4O6S and a molecular weight of 570.46 g/mol. Its IUPAC name is (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide
PubChem CID174510255
Molecular FormulaC24H23AsN4O6S
Molecular Weight570.46 g/mol
Exact Mass570.06
IUPAC Name(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.Nc1ccc(-c2nccs2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C16H13N3OS.C8H10AsNO5/c17-13-7-6-12(16-18-8-9-21-16)10-14(13)19-15(20)11-4-2-1-3-5-11;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-10H,17H2,(H,19,20);2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyMOYXANVYHMNZBK-UHFFFAOYSA-N
XLogP3.35
TPSA163.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.46
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Related Compounds

(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 174495780
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide
CID 174259115
(4-acetamidophenyl)-hydroperoxyarsinic acid;3-chloro-6-(1,3-thiazol-2-yl)pyridine-2-carboxylic acid
CID 174417095
4-amino-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 60926943
4-acetamido-N-[2-amino-5-(2-methylphenyl)phenyl]benzamide
CID 67289851
(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
CID 174468016
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
3-fluoro-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795595
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
CID 90890789
methyl 2-[3-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]phenoxy]acetate
CID 55875358
3-cyano-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795282
(4-acetamidophenyl)-hydroperoxyarsinic acid;3-(hydrazinylmethylideneamino)benzoic acid
CID 174647991

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide?
The IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide (CID 174510255) is (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide?
The canonical SMILES for (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide is CC(=O)Nc1ccc([As](=O)(O)OO)cc1.Nc1ccc(-c2nccs2)cc1NC(=O)c1ccccc1.
What is the InChIKey of (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide?
The InChIKey is MOYXANVYHMNZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS.C8H10AsNO5/c17-13-7-6-12(16-18-8-9-21-16)10-14(13)19-15(20)11-4-2-1-3-5-11;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-10H,17H2,(H,19,20);2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide?
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide has a molecular weight of 570.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 174510255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).