3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde

C20H17FN2O4S — CID 163230167

IUPAC3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde
SMILESO=Cc1cc(C2OC(=S)N(c3cccc(N4CCCC4)c3)C2=O)cc(F)c1O
InChIInChI=1S/C20H17FN2O4S/c21-16-9-12(8-13(11-24)17(16)25)18-19(26)23(20(28)27-18)15-5-3-4-14(10-15)22-6-1-2-7-22/h3-5,8-11,18,25H,1-2,6-7H2
InChIKeyPXFAWUMFXHMVOC-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.33
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde

3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde (PubChem CID 163230167) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde
PubChem CID163230167
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde
SMILESO=Cc1cc(C2OC(=S)N(c3cccc(N4CCCC4)c3)C2=O)cc(F)c1O
InChIInChI=1S/C20H17FN2O4S/c21-16-9-12(8-13(11-24)17(16)25)18-19(26)23(20(28)27-18)15-5-3-4-14(10-15)22-6-1-2-7-22/h3-5,8-11,18,25H,1-2,6-7H2
InChIKeyPXFAWUMFXHMVOC-UHFFFAOYSA-N
XLogP3.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-hydroxy-5-[2-(3-pyrrolidin-1-ylphenyl)ethyl]benzaldehyde
CID 167254120
3-fluoro-2-hydroxy-5-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]benzaldehyde
CID 155143537
3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
CID 170688087
3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
CID 163230160
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
CID 163230266
1-fluoro-2-hydroxy-3-(3-pyrrolidin-1-ylphenyl)triazole
CID 175194817
5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
CID 155157452
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)imidazol-1-yl]benzaldehyde
CID 155143622
3,4,4-trimethyl-1-(3-pyrrolidin-1-ylphenyl)azetidin-2-one
CID 163230241
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde
CID 155143412
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
CID 163230423
3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde
CID 163230030

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde (CID 163230167) is 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde is O=Cc1cc(C2OC(=S)N(c3cccc(N4CCCC4)c3)C2=O)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde?
The InChIKey is PXFAWUMFXHMVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c21-16-9-12(8-13(11-24)17(16)25)18-19(26)23(20(28)27-18)15-5-3-4-14(10-15)22-6-1-2-7-22/h3-5,8-11,18,25H,1-2,6-7H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde?
3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde has a molecular weight of 400.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde is sourced from PubChem (CID 163230167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).