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

C19H14FN3O4S — CID 1396313

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14FN3O4S/c20-12-2-4-13(5-3-12)23-18(25)14(17(24)22-19(23)28)9-21-8-11-1-6-15-16(7-11)27-10-26-15/h1-7,9,25H,8,10H2,(H,22,24,28)/b21-9+
InChIKeyNGTDBCUGVNKXQG-ZVBGSRNCSA-N
MW399.40 g/mol
LogP3.09
Rot. Bonds4

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

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1396313) has the molecular formula C19H14FN3O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1396313
Molecular FormulaC19H14FN3O4S
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14FN3O4S/c20-12-2-4-13(5-3-12)23-18(25)14(17(24)22-19(23)28)9-21-8-11-1-6-15-16(7-11)27-10-26-15/h1-7,9,25H,8,10H2,(H,22,24,28)/b21-9+
InChIKeyNGTDBCUGVNKXQG-ZVBGSRNCSA-N
XLogP3.09
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1396313) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NGTDBCUGVNKXQG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H14FN3O4S/c20-12-2-4-13(5-3-12)23-18(25)14(17(24)22-19(23)28)9-21-8-11-1-6-15-16(7-11)27-10-26-15/h1-7,9,25H,8,10H2,(H,22,24,28)/b21-9+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 399.40 g/mol, XLogP of 3.09, 4 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-ylmethyliminomethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1396313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).