6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C15H15N3O3S — CID 135784234

IUPAC6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(/C=N/c2cccc(OC)c2)c(=O)[nH]c1=S
InChIInChI=1S/C15H15N3O3S/c1-3-7-18-14(20)12(13(19)17-15(18)22)9-16-10-5-4-6-11(8-10)21-2/h3-6,8-9,20H,1,7H2,2H3,(H,17,19,22)/b16-9+
InChIKeyUHYSTIKGTZESRP-CXUHLZMHSA-N
MW317.37 g/mol
LogP2.56
Rot. Bonds5

About 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135784234) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID135784234
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(/C=N/c2cccc(OC)c2)c(=O)[nH]c1=S
InChIInChI=1S/C15H15N3O3S/c1-3-7-18-14(20)12(13(19)17-15(18)22)9-16-10-5-4-6-11(8-10)21-2/h3-6,8-9,20H,1,7H2,2H3,(H,17,19,22)/b16-9+
InChIKeyUHYSTIKGTZESRP-CXUHLZMHSA-N
XLogP2.56
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate
CID 135784287
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4895536
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
CID 135840093
6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 166435355
5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135784170
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
1-ethyl-4-hydroxy-3-[(3-methoxyphenyl)iminomethyl]quinolin-2-one
CID 135498669
5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 91335843
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 135784234) is 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(/C=N/c2cccc(OC)c2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UHYSTIKGTZESRP-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-3-7-18-14(20)12(13(19)17-15(18)22)9-16-10-5-4-6-11(8-10)21-2/h3-6,8-9,20H,1,7H2,2H3,(H,17,19,22)/b16-9+.
What are the key properties of 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 317.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135784234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).