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

C18H14ClN3O3S — CID 1379773

IUPAC5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cccc(Cl)c3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H14ClN3O3S/c1-25-14-7-5-13(6-8-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-3-11(19)9-12/h2-10,24H,1H3,(H,21,23,26)/b20-10+
InChIKeyDSPAORLICKQQCI-KEBDBYFISA-N
MW387.85 g/mol
LogP4.01
Rot. Bonds4

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

5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1379773) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1379773
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cccc(Cl)c3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H14ClN3O3S/c1-25-14-7-5-13(6-8-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-3-11(19)9-12/h2-10,24H,1H3,(H,21,23,26)/b20-10+
InChIKeyDSPAORLICKQQCI-KEBDBYFISA-N
XLogP4.01
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
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 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1379773) is 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=N/c3cccc(Cl)c3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DSPAORLICKQQCI-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-25-14-7-5-13(6-8-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-3-11(19)9-12/h2-10,24H,1H3,(H,21,23,26)/b20-10+.
What are the key properties of 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 387.85 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1379773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).