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

C19H13FN3O4S- — CID 135784190

IUPAC2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate
SMILESO=C([O-])Cc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C19H14FN3O4S/c20-12-3-7-14(8-4-12)23-18(27)15(17(26)22-19(23)28)10-21-13-5-1-11(2-6-13)9-16(24)25/h1-8,10,27H,9H2,(H,24,25)(H,22,26,28)/p-1/b21-10+
InChIKeyBTGOQJPZALOLGI-UFFVCSGVSA-M
MW398.40 g/mol
LogP1.78
Rot. Bonds5

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

2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate (PubChem CID 135784190) has the molecular formula C19H13FN3O4S- and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate.

Molecular Properties

Compound Name2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate
PubChem CID135784190
Molecular FormulaC19H13FN3O4S-
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate
SMILESO=C([O-])Cc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C19H14FN3O4S/c20-12-3-7-14(8-4-12)23-18(27)15(17(26)22-19(23)28)10-21-13-5-1-11(2-6-13)9-16(24)25/h1-8,10,27H,9H2,(H,24,25)(H,22,26,28)/p-1/b21-10+
InChIKeyBTGOQJPZALOLGI-UFFVCSGVSA-M
XLogP1.78
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.78
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 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate?
The IUPAC name of 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate (CID 135784190) is 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate.
What is the SMILES notation for 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate?
The canonical SMILES for 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate is O=C([O-])Cc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate?
The InChIKey is BTGOQJPZALOLGI-UFFVCSGVSA-M. The full InChI is InChI=1S/C19H14FN3O4S/c20-12-3-7-14(8-4-12)23-18(27)15(17(26)22-19(23)28)10-21-13-5-1-11(2-6-13)9-16(24)25/h1-8,10,27H,9H2,(H,24,25)(H,22,26,28)/p-1/b21-10+.
What are the key properties of 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate?
2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate has a molecular weight of 398.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetate is sourced from PubChem (CID 135784190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).