5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H11ClFN3O4S — CID 3995109

IUPAC5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11ClFN3O4S/c19-12-6-10(2-3-13(12)20)23-17(25)11(16(24)22-18(23)28)7-21-9-1-4-14-15(5-9)27-8-26-14/h1-7,25H,8H2,(H,22,24,28)/b21-7+
InChIKeyFMBPIAJPJSRUIM-QPSGOUHRSA-N
MW419.82 g/mol
LogP3.87
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3995109) has the molecular formula C18H11ClFN3O4S and a molecular weight of 419.82 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3995109
Molecular FormulaC18H11ClFN3O4S
Molecular Weight419.82 g/mol
Exact Mass419.01
IUPAC Name5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11ClFN3O4S/c19-12-6-10(2-3-13(12)20)23-17(25)11(16(24)22-18(23)28)7-21-9-1-4-14-15(5-9)27-8-26-14/h1-7,25H,8H2,(H,22,24,28)/b21-7+
InChIKeyFMBPIAJPJSRUIM-QPSGOUHRSA-N
XLogP3.87
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.87
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

5-[(1,3-Benzodioxol-5-ylamino)methylidene]-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1396226
5-[(1,3-benzodioxol-5-ylamino)methylene]-1-(2-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379778
5-[(1,3-benzodioxol-5-ylamino)methylene]-1-(4-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379801
N-(benzo[d][1,3]dioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 7080870
5-{[(3-chlorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379773
1-(1,3-Benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 677472
(5Z)-5-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-(4-fluorophenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1396313
2-[4-[[1-(3-Chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
CID 3543238
5-[(3-Chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4018488
1-(1,3-Benzodioxol-5-yl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365099
1-(1,3-Benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)thiourea
CID 53489111
(5Z)-5-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methylidene]-1-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 125563394

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3995109) is 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is FMBPIAJPJSRUIM-QPSGOUHRSA-N. The full InChI is InChI=1S/C18H11ClFN3O4S/c19-12-6-10(2-3-13(12)20)23-17(25)11(16(24)22-18(23)28)7-21-9-1-4-14-15(5-9)27-8-26-14/h1-7,25H,8H2,(H,22,24,28)/b21-7+.
What are the key properties of 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 419.82 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3995109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).