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

C13H12N4O4S — CID 689610

IUPACethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C13H12N4O4S/c1-2-21-12(20)7-3-5-8(6-4-7)16-17-9-10(18)14-13(22)15-11(9)19/h3-6H,2H2,1H3,(H3,14,15,18,19,22)/b17-16+
InChIKeyVBZAPDDPSHAACY-WUKNDPDISA-N
MW320.33 g/mol
LogP2.73
Rot. Bonds4

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

ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate (PubChem CID 689610) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate
PubChem CID689610
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Nameethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C13H12N4O4S/c1-2-21-12(20)7-3-5-8(6-4-7)16-17-9-10(18)14-13(22)15-11(9)19/h3-6H,2H2,1H3,(H3,14,15,18,19,22)/b17-16+
InChIKeyVBZAPDDPSHAACY-WUKNDPDISA-N
XLogP2.73
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate (CID 689610) is ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate?
The InChIKey is VBZAPDDPSHAACY-WUKNDPDISA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-2-21-12(20)7-3-5-8(6-4-7)16-17-9-10(18)14-13(22)15-11(9)19/h3-6H,2H2,1H3,(H3,14,15,18,19,22)/b17-16+.
What are the key properties of ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate?
ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate has a molecular weight of 320.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoate is sourced from PubChem (CID 689610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).