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

C12H10N4O4S — CID 939169

IUPACmethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H10N4O4S/c1-20-11(19)6-2-4-7(5-3-6)15-16-8-9(17)13-12(21)14-10(8)18/h2-5H,1H3,(H3,13,14,17,18,21)/b16-15+
InChIKeyUUQAYUFCIMJHPS-FOCLMDBBSA-N
MW306.30 g/mol
LogP2.34
Rot. Bonds3

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

methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate (PubChem CID 939169) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate
PubChem CID939169
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Namemethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H10N4O4S/c1-20-11(19)6-2-4-7(5-3-6)15-16-8-9(17)13-12(21)14-10(8)18/h2-5H,1H3,(H3,13,14,17,18,21)/b16-15+
InChIKeyUUQAYUFCIMJHPS-FOCLMDBBSA-N
XLogP2.34
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2,6-Dihydroxy-5-[(1-oxo-1,3-dihydro-isobenzofuran-5-yl)-hydrazono]-5H-pyrimidin-4-one
CID 941768
4-[1-(2,4,6-Trioxo-tetrahydro-pyrimidin-5-ylidene)-ethylamino]-benzoic acid ethyl ester
CID 1398530
4-(5-Cyano-2-hydroxy-4-methyl-6-oxo-1,6-dihydro-pyridin-3-ylazo)-benzoic acid butyl ester
CID 3318262
ethyl 4-[(E)-(5-cyano-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]benzoate
CID 135541112
4-[(2E)-2-(6-amino-2-hydroxy-4-oxopyrimidin-5(4H)-ylidene)hydrazinyl]benzoic acid
CID 945389
4-[2-(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)hydrazino]benzoic acid
CID 942573
Methyl 4-(benzoylcarbamothioylamino)benzoate
CID 832788
methyl 4-[(2E)-2-(5-cyano-4-methyl-2,6-dioxopyridin-3-ylidene)hydrazinyl]benzoate
CID 942524
2-[2-(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)hydrazino]benzoic acid
CID 2017849
ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate
CID 135463267
Methyl 4-(butanoylcarbamothioylamino)benzoate
CID 823800
methyl 4-(((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoate
CID 872781

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate?
The IUPAC name of methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate (CID 939169) is methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate.
What is the SMILES notation for methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate?
The canonical SMILES for methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate?
The InChIKey is UUQAYUFCIMJHPS-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H10N4O4S/c1-20-11(19)6-2-4-7(5-3-6)15-16-8-9(17)13-12(21)14-10(8)18/h2-5H,1H3,(H3,13,14,17,18,21)/b16-15+.
What are the key properties of methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate?
methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate has a molecular weight of 306.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate is sourced from PubChem (CID 939169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).