3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde

C21H19FN2O2S — CID 155143566

IUPAC3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde
SMILESO=Cc1cc(-c2nc(-c3ccc(N4CCCCC4)cc3)cs2)cc(F)c1O
InChIInChI=1S/C21H19FN2O2S/c22-18-11-15(10-16(12-25)20(18)26)21-23-19(13-27-21)14-4-6-17(7-5-14)24-8-2-1-3-9-24/h4-7,10-13,26H,1-3,8-9H2
InChIKeyXMPYYIOPQMILOW-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.12
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde

3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde (PubChem CID 155143566) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde
PubChem CID155143566
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde
SMILESO=Cc1cc(-c2nc(-c3ccc(N4CCCCC4)cc3)cs2)cc(F)c1O
InChIInChI=1S/C21H19FN2O2S/c22-18-11-15(10-16(12-25)20(18)26)21-23-19(13-27-21)14-4-6-17(7-5-14)24-8-2-1-3-9-24/h4-7,10-13,26H,1-3,8-9H2
InChIKeyXMPYYIOPQMILOW-UHFFFAOYSA-N
XLogP5.12
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde (CID 155143566) is 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde is O=Cc1cc(-c2nc(-c3ccc(N4CCCCC4)cc3)cs2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde?
The InChIKey is XMPYYIOPQMILOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c22-18-11-15(10-16(12-25)20(18)26)21-23-19(13-27-21)14-4-6-17(7-5-14)24-8-2-1-3-9-24/h4-7,10-13,26H,1-3,8-9H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde?
3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde has a molecular weight of 382.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde is sourced from PubChem (CID 155143566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).