1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

C19H12FN3O2S — CID 1134749

IUPAC1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C19H12FN3O2S/c20-14-6-2-4-8-16(14)23-18(25)13(17(24)22-19(23)26)9-11-10-21-15-7-3-1-5-12(11)15/h1-10,25H,(H,22,24,26)
InChIKeyKMJXTRHUXSEDIK-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.00
Rot. Bonds2

About 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1134749) has the molecular formula C19H12FN3O2S and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1134749
Molecular FormulaC19H12FN3O2S
Molecular Weight365.39 g/mol
Exact Mass365.06
IUPAC Name1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C19H12FN3O2S/c20-14-6-2-4-8-16(14)23-18(25)13(17(24)22-19(23)26)9-11-10-21-15-7-3-1-5-12(11)15/h1-10,25H,(H,22,24,26)
InChIKeyKMJXTRHUXSEDIK-UHFFFAOYSA-N
XLogP4.00
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
1-(4-fluorophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135469945
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135706708
6-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135630159
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
6-hydroxy-5-(indol-3-ylidenemethyl)-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 1402835
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
1-tert-butyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 620473
6-hydroxy-5-(indol-3-ylidenemethyl)-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 1360329
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 136649363
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135420650

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (CID 1134749) is 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1C=C1C=Nc2ccccc21.
What is the InChIKey of 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KMJXTRHUXSEDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O2S/c20-14-6-2-4-8-16(14)23-18(25)13(17(24)22-19(23)26)9-11-10-21-15-7-3-1-5-12(11)15/h1-10,25H,(H,22,24,26).
What are the key properties of 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 365.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1134749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).