2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid

C11H8N4O4S — CID 2017849

IUPAC2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8N4O4S/c16-8-7(9(17)13-11(20)12-8)15-14-6-4-2-1-3-5(6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/b15-14+
InChIKeyIIZBCLSQPHWNGT-CCEZHUSRSA-N
MW292.28 g/mol
LogP2.25
Rot. Bonds3

About 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid

2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid (PubChem CID 2017849) has the molecular formula C11H8N4O4S and a molecular weight of 292.28 g/mol. Its IUPAC name is 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid
PubChem CID2017849
Molecular FormulaC11H8N4O4S
Molecular Weight292.28 g/mol
Exact Mass292.03
IUPAC Name2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8N4O4S/c16-8-7(9(17)13-11(20)12-8)15-14-6-4-2-1-3-5(6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/b15-14+
InChIKeyIIZBCLSQPHWNGT-CCEZHUSRSA-N
XLogP2.25
TPSA130.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid (CID 2017849) is 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid is O=C(O)c1ccccc1/N=N/c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The InChIKey is IIZBCLSQPHWNGT-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H8N4O4S/c16-8-7(9(17)13-11(20)12-8)15-14-6-4-2-1-3-5(6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/b15-14+.
What are the key properties of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid has a molecular weight of 292.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid is sourced from PubChem (CID 2017849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).