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

C13H11N3O4S — CID 872781

IUPACmethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C13H11N3O4S/c1-20-12(19)7-2-4-8(5-3-7)14-6-9-10(17)15-13(21)16-11(9)18/h2-6H,1H3,(H3,15,16,17,18,21)/b14-6+
InChIKeyZSDAMWKWUABUED-MKMNVTDBSA-N
MW305.32 g/mol
LogP1.68
Rot. Bonds3

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

methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate (PubChem CID 872781) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate
PubChem CID872781
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Namemethyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C13H11N3O4S/c1-20-12(19)7-2-4-8(5-3-7)14-6-9-10(17)15-13(21)16-11(9)18/h2-6H,1H3,(H3,15,16,17,18,21)/b14-6+
InChIKeyZSDAMWKWUABUED-MKMNVTDBSA-N
XLogP1.68
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate (CID 872781) is methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/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)methylideneamino]benzoate?
The InChIKey is ZSDAMWKWUABUED-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-20-12(19)7-2-4-8(5-3-7)14-6-9-10(17)15-13(21)16-11(9)18/h2-6H,1H3,(H3,15,16,17,18,21)/b14-6+.
What are the key properties of methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate?
methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate has a molecular weight of 305.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 872781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).