(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid

C19H24AsN3O9S — CID 174472080

IUPAC(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1ccc(CCN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C19H24AsN3O9S/c1-12(24)21-17-10-15(25)6-7-16(17)20(28,29)32-19(27)14-4-2-13(3-5-14)8-9-23-11-18(26)22-33(23,30)31/h2-7,10,18,22,25-26,30-31H,8-9,11H2,1H3,(H,21,24)(H,28,29)
InChIKeySBJMUGXYLFGIFW-UHFFFAOYSA-N
MW545.40 g/mol
LogP0.12
Rot. Bonds7

About (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid

(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid (PubChem CID 174472080) has the molecular formula C19H24AsN3O9S and a molecular weight of 545.40 g/mol. Its IUPAC name is (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid.

Molecular Properties

Compound Name(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid
PubChem CID174472080
Molecular FormulaC19H24AsN3O9S
Molecular Weight545.40 g/mol
Exact Mass545.04
IUPAC Name(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid
SMILESCC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1ccc(CCN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C19H24AsN3O9S/c1-12(24)21-17-10-15(25)6-7-16(17)20(28,29)32-19(27)14-4-2-13(3-5-14)8-9-23-11-18(26)22-33(23,30)31/h2-7,10,18,22,25-26,30-31H,8-9,11H2,1H3,(H,21,24)(H,28,29)
InChIKeySBJMUGXYLFGIFW-UHFFFAOYSA-N
XLogP0.12
TPSA188.89 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.40
LogP ≤ 50.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid?
The IUPAC name of (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid (CID 174472080) is (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid.
What is the SMILES notation for (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid?
The canonical SMILES for (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid is CC(=O)Nc1cc(O)ccc1[As](=O)(O)OC(=O)c1ccc(CCN2CC(O)NS2(O)O)cc1.
What is the InChIKey of (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid?
The InChIKey is SBJMUGXYLFGIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24AsN3O9S/c1-12(24)21-17-10-15(25)6-7-16(17)20(28,29)32-19(27)14-4-2-13(3-5-14)8-9-23-11-18(26)22-33(23,30)31/h2-7,10,18,22,25-26,30-31H,8-9,11H2,1H3,(H,21,24)(H,28,29).
What are the key properties of (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid?
(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid has a molecular weight of 545.40 g/mol, XLogP of 0.12, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid is sourced from PubChem (CID 174472080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).