ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate

C20H16FN3O4S — CID 2924714

IUPACethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C20H16FN3O4S/c1-2-28-19(27)12-7-9-13(10-8-12)22-11-14-17(25)23-20(29)24(18(14)26)16-6-4-3-5-15(16)21/h3-11,26H,2H2,1H3,(H,23,25,29)/b22-11+
InChIKeyVADTVKYMUJIMRJ-SSDVNMTOSA-N
MW413.43 g/mol
LogP3.67
Rot. Bonds5

About ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate

ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate (PubChem CID 2924714) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
PubChem CID2924714
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Nameethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C20H16FN3O4S/c1-2-28-19(27)12-7-9-13(10-8-12)22-11-14-17(25)23-20(29)24(18(14)26)16-6-4-3-5-15(16)21/h3-11,26H,2H2,1H3,(H,23,25,29)/b22-11+
InChIKeyVADTVKYMUJIMRJ-SSDVNMTOSA-N
XLogP3.67
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
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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Related Compounds

ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
CID 3903802
5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3716340
5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3868495
N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1389847
5-[(2-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844564
5-[(4-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1379774
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
5-[(4-acetylphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 137070532
N-[(Z)-[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289259
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
ethyl 2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3308134

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate?
The IUPAC name of ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate (CID 2924714) is ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate?
The InChIKey is VADTVKYMUJIMRJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-2-28-19(27)12-7-9-13(10-8-12)22-11-14-17(25)23-20(29)24(18(14)26)16-6-4-3-5-15(16)21/h3-11,26H,2H2,1H3,(H,23,25,29)/b22-11+.
What are the key properties of ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate?
ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate has a molecular weight of 413.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate is sourced from PubChem (CID 2924714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).