1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C22H23N3O3S — CID 5104980

IUPAC1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3c(C)cccc3CC)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-15-8-6-7-14(3)19(15)23-13-18-20(26)24-22(29)25(21(18)27)16-9-11-17(12-10-16)28-5-2/h6-13,27H,4-5H2,1-3H3,(H,24,26,29)/b23-13+
InChIKeyCRPWBJBBKHEHMP-YDZHTSKRSA-N
MW409.51 g/mol
LogP4.62
Rot. Bonds6

About 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 5104980) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID5104980
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3c(C)cccc3CC)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-15-8-6-7-14(3)19(15)23-13-18-20(26)24-22(29)25(21(18)27)16-9-11-17(12-10-16)28-5-2/h6-13,27H,4-5H2,1-3H3,(H,24,26,29)/b23-13+
InChIKeyCRPWBJBBKHEHMP-YDZHTSKRSA-N
XLogP4.62
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.62
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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Related Compounds

1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144816
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144872
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 137070426
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 135469735
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3750576
1-(2-chlorophenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075008
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840070

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 5104980) is 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCOc1ccc(-n2c(O)c(/C=N/c3c(C)cccc3CC)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CRPWBJBBKHEHMP-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-15-8-6-7-14(3)19(15)23-13-18-20(26)24-22(29)25(21(18)27)16-9-11-17(12-10-16)28-5-2/h6-13,27H,4-5H2,1-3H3,(H,24,26,29)/b23-13+.
What are the key properties of 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 409.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 5104980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).