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

C23H23FN2O2S — CID 155143530

IUPAC5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3ccc(N4CCCCCCC4)cc3)s2)cc(F)c1O
InChIInChI=1S/C23H23FN2O2S/c24-20-13-17(12-18(15-27)22(20)28)21-14-25-23(29-21)16-6-8-19(9-7-16)26-10-4-2-1-3-5-11-26/h6-9,12-15,28H,1-5,10-11H2
InChIKeyJGHVFBKFQHTFML-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.90
Rot. Bonds4

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

5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 155143530) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
PubChem CID155143530
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3ccc(N4CCCCCCC4)cc3)s2)cc(F)c1O
InChIInChI=1S/C23H23FN2O2S/c24-20-13-17(12-18(15-27)22(20)28)21-14-25-23(29-21)16-6-8-19(9-7-16)26-10-4-2-1-3-5-11-26/h6-9,12-15,28H,1-5,10-11H2
InChIKeyJGHVFBKFQHTFML-UHFFFAOYSA-N
XLogP5.90
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?
The IUPAC name of 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde (CID 155143530) is 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde is O=Cc1cc(-c2cnc(-c3ccc(N4CCCCCCC4)cc3)s2)cc(F)c1O.
What is the InChIKey of 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?
The InChIKey is JGHVFBKFQHTFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c24-20-13-17(12-18(15-27)22(20)28)21-14-25-23(29-21)16-6-8-19(9-7-16)26-10-4-2-1-3-5-11-26/h6-9,12-15,28H,1-5,10-11H2.
What are the key properties of 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?
5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 410.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(azocan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 155143530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).