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

C21H19N3O5S — CID 2924736

IUPACethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(OC)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C21H19N3O5S/c1-3-29-20(27)13-4-6-14(7-5-13)22-12-17-18(25)23-21(30)24(19(17)26)15-8-10-16(28-2)11-9-15/h4-12,26H,3H2,1-2H3,(H,23,25,30)/b22-12+
InChIKeyJRXNETPZEPINIJ-WSDLNYQXSA-N
MW425.47 g/mol
LogP3.54
Rot. Bonds6

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

ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate (PubChem CID 2924736) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
PubChem CID2924736
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Nameethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(OC)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C21H19N3O5S/c1-3-29-20(27)13-4-6-14(7-5-13)22-12-17-18(25)23-21(30)24(19(17)26)15-8-10-16(28-2)11-9-15/h4-12,26H,3H2,1-2H3,(H,23,25,30)/b22-12+
InChIKeyJRXNETPZEPINIJ-WSDLNYQXSA-N
XLogP3.54
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate?
The IUPAC name of ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate (CID 2924736) is ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(OC)cc3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate?
The InChIKey is JRXNETPZEPINIJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-3-29-20(27)13-4-6-14(7-5-13)22-12-17-18(25)23-21(30)24(19(17)26)15-8-10-16(28-2)11-9-15/h4-12,26H,3H2,1-2H3,(H,23,25,30)/b22-12+.
What are the key properties of ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate?
ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate has a molecular weight of 425.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate is sourced from PubChem (CID 2924736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).