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

C12H9N3O4S — CID 5061604

IUPAC2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H9N3O4S/c16-9-7(10(17)15-12(20)14-9)5-13-8-4-2-1-3-6(8)11(18)19/h1-5H,(H,18,19)(H3,14,15,16,17,20)/b13-5+
InChIKeyXPVVDRKFFMOIRR-WLRTZDKTSA-N
MW291.29 g/mol
LogP1.59
Rot. Bonds3

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

2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid (PubChem CID 5061604) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid
PubChem CID5061604
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H9N3O4S/c16-9-7(10(17)15-12(20)14-9)5-13-8-4-2-1-3-6(8)11(18)19/h1-5H,(H,18,19)(H3,14,15,16,17,20)/b13-5+
InChIKeyXPVVDRKFFMOIRR-WLRTZDKTSA-N
XLogP1.59
TPSA118.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)methylideneamino]benzoic acid?
The IUPAC name of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid (CID 5061604) is 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid is O=C(O)c1ccccc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid?
The InChIKey is XPVVDRKFFMOIRR-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H9N3O4S/c16-9-7(10(17)15-12(20)14-9)5-13-8-4-2-1-3-6(8)11(18)19/h1-5H,(H,18,19)(H3,14,15,16,17,20)/b13-5+.
What are the key properties of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid?
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 5061604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).