6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one

C14H15N3O4S — CID 166435355

IUPAC6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOCCn1c(O)c(/C=N/c2ccc(O)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C14H15N3O4S/c1-21-7-6-17-13(20)11(12(19)16-14(17)22)8-15-9-2-4-10(18)5-3-9/h2-5,8,18,20H,6-7H2,1H3,(H,16,19,22)/b15-8+
InChIKeyGITYOUGPEVLUPH-OVCLIPMQSA-N
MW321.36 g/mol
LogP1.71
Rot. Bonds5

About 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 166435355) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID166435355
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOCCn1c(O)c(/C=N/c2ccc(O)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C14H15N3O4S/c1-21-7-6-17-13(20)11(12(19)16-14(17)22)8-15-9-2-4-10(18)5-3-9/h2-5,8,18,20H,6-7H2,1H3,(H,16,19,22)/b15-8+
InChIKeyGITYOUGPEVLUPH-OVCLIPMQSA-N
XLogP1.71
TPSA99.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one (CID 166435355) is 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one is COCCn1c(O)c(/C=N/c2ccc(O)cc2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GITYOUGPEVLUPH-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-21-7-6-17-13(20)11(12(19)16-14(17)22)8-15-9-2-4-10(18)5-3-9/h2-5,8,18,20H,6-7H2,1H3,(H,16,19,22)/b15-8+.
What are the key properties of 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 321.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 166435355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).