5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C19H11BrFN3O2S — CID 1402019

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C19H11BrFN3O2S/c20-11-1-6-16-14(8-11)10(9-22-16)7-15-17(25)23-19(27)24(18(15)26)13-4-2-12(21)3-5-13/h1-9,26H,(H,23,25,27)
InChIKeyUVSGTGGJIOLWMX-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.76
Rot. Bonds2

About 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1402019) has the molecular formula C19H11BrFN3O2S and a molecular weight of 444.29 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1402019
Molecular FormulaC19H11BrFN3O2S
Molecular Weight444.29 g/mol
Exact Mass442.97
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C19H11BrFN3O2S/c20-11-1-6-16-14(8-11)10(9-22-16)7-15-17(25)23-19(27)24(18(15)26)13-4-2-12(21)3-5-13/h1-9,26H,(H,23,25,27)
InChIKeyUVSGTGGJIOLWMX-UHFFFAOYSA-N
XLogP4.76
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.76
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

5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137129084
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 4625058
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135469755
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135642672
1-(4-fluorophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135469945
6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137147657
6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136633172

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1402019) is 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1C=C1C=Nc2ccc(Br)cc21.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UVSGTGGJIOLWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrFN3O2S/c20-11-1-6-16-14(8-11)10(9-22-16)7-15-17(25)23-19(27)24(18(15)26)13-4-2-12(21)3-5-13/h1-9,26H,(H,23,25,27).
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 444.29 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1402019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).