3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid

C12H10N4O4S — CID 4764247

IUPAC3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=N/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H10N4O4S/c1-5-2-3-6(11(19)20)4-7(5)15-16-8-9(17)13-12(21)14-10(8)18/h2-4H,1H3,(H,19,20)(H3,13,14,17,18,21)/b16-15+
InChIKeyAEYJWDYYBPCTOQ-FOCLMDBBSA-N
MW306.30 g/mol
LogP2.56
Rot. Bonds3

About 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid

3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid (PubChem CID 4764247) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid
PubChem CID4764247
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=N/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H10N4O4S/c1-5-2-3-6(11(19)20)4-7(5)15-16-8-9(17)13-12(21)14-10(8)18/h2-4H,1H3,(H,19,20)(H3,13,14,17,18,21)/b16-15+
InChIKeyAEYJWDYYBPCTOQ-FOCLMDBBSA-N
XLogP2.56
TPSA130.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.56
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 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid (CID 4764247) is 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=N/c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid?
The InChIKey is AEYJWDYYBPCTOQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H10N4O4S/c1-5-2-3-6(11(19)20)4-7(5)15-16-8-9(17)13-12(21)14-10(8)18/h2-4H,1H3,(H,19,20)(H3,13,14,17,18,21)/b16-15+.
What are the key properties of 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid?
3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid has a molecular weight of 306.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid is sourced from PubChem (CID 4764247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).