5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C16H12FN3O2S — CID 136654304

IUPAC5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C=Nc3c(F)cccc32)c(=O)[nH]c1=S
InChIInChI=1S/C16H12FN3O2S/c1-2-6-20-15(22)11(14(21)19-16(20)23)7-9-8-18-13-10(9)4-3-5-12(13)17/h2-5,7-8,22H,1,6H2,(H,19,21,23)
InChIKeySHVXLBHVICOXDG-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.19
Rot. Bonds3

About 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136654304) has the molecular formula C16H12FN3O2S and a molecular weight of 329.36 g/mol. Its IUPAC name is 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136654304
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C=Nc3c(F)cccc32)c(=O)[nH]c1=S
InChIInChI=1S/C16H12FN3O2S/c1-2-6-20-15(22)11(14(21)19-16(20)23)7-9-8-18-13-10(9)4-3-5-12(13)17/h2-5,7-8,22H,1,6H2,(H,19,21,23)
InChIKeySHVXLBHVICOXDG-UHFFFAOYSA-N
XLogP3.19
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105
6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136628713
6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136656826
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654225
4-hydroxy-5-(indol-3-ylidenemethyl)-3-prop-2-enyl-1H-imidazol-2-one
CID 137035511
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
1-ethyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 951728
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784234

Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 136654304) is 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(C=C2C=Nc3c(F)cccc32)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SHVXLBHVICOXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c1-2-6-20-15(22)11(14(21)19-16(20)23)7-9-8-18-13-10(9)4-3-5-12(13)17/h2-5,7-8,22H,1,6H2,(H,19,21,23).
What are the key properties of 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 329.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136654304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).