5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde

C22H21FN2O2S — CID 155143416

IUPAC5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3ccc(N4CCCCCC4)cc3)s2)cc(F)c1O
InChIInChI=1S/C22H21FN2O2S/c23-19-12-16(11-17(14-26)21(19)27)20-13-24-22(28-20)15-5-7-18(8-6-15)25-9-3-1-2-4-10-25/h5-8,11-14,27H,1-4,9-10H2
InChIKeyIUJNWTLFNUHQDE-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.51
Rot. Bonds4

About 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde

5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 155143416) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
PubChem CID155143416
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3ccc(N4CCCCCC4)cc3)s2)cc(F)c1O
InChIInChI=1S/C22H21FN2O2S/c23-19-12-16(11-17(14-26)21(19)27)20-13-24-22(28-20)15-5-7-18(8-6-15)25-9-3-1-2-4-10-25/h5-8,11-14,27H,1-4,9-10H2
InChIKeyIUJNWTLFNUHQDE-UHFFFAOYSA-N
XLogP5.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-Fluoro-2-hydroxy-5-(2-phenyl-1,3-thiazol-5-yl)benzaldehyde
CID 155143296
5-[4-[4-(Azepan-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde
CID 155143304
3-Fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde
CID 155143351
3-Fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
CID 155143373
5-[4-[4-(3,3-Dimethylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde
CID 155143376
5-[2-(4-Chlorophenyl)-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
CID 155143380
3-Fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde
CID 155143382
3-Fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
CID 155143433
3-Fluoro-2-hydroxy-5-[2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
CID 155143454
3-Fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-4-yl]benzaldehyde
CID 155143471
3-Fluoro-2-hydroxy-5-[4-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
CID 155143511
5-[2-[4-(Azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
CID 155143530

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?
The IUPAC name of 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde (CID 155143416) is 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde is O=Cc1cc(-c2cnc(-c3ccc(N4CCCCCC4)cc3)s2)cc(F)c1O.
What is the InChIKey of 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?
The InChIKey is IUJNWTLFNUHQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-19-12-16(11-17(14-26)21(19)27)20-13-24-22(28-20)15-5-7-18(8-6-15)25-9-3-1-2-4-10-25/h5-8,11-14,27H,1-4,9-10H2.
What are the key properties of 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?
5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 396.49 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 155143416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).