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

C19H16FN3O2S — CID 155143382

IUPAC3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3ccnc(N4CCCC4)c3)s2)cc(F)c1O
InChIInChI=1S/C19H16FN3O2S/c20-15-8-13(7-14(11-24)18(15)25)16-10-22-19(26-16)12-3-4-21-17(9-12)23-5-1-2-6-23/h3-4,7-11,25H,1-2,5-6H2
InChIKeyFXPNGBAIGFNHGZ-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.13
Rot. Bonds4

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

3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde (PubChem CID 155143382) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde
PubChem CID155143382
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3ccnc(N4CCCC4)c3)s2)cc(F)c1O
InChIInChI=1S/C19H16FN3O2S/c20-15-8-13(7-14(11-24)18(15)25)16-10-22-19(26-16)12-3-4-21-17(9-12)23-5-1-2-6-23/h3-4,7-11,25H,1-2,5-6H2
InChIKeyFXPNGBAIGFNHGZ-UHFFFAOYSA-N
XLogP4.13
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde (CID 155143382) is 3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde is O=Cc1cc(-c2cnc(-c3ccnc(N4CCCC4)c3)s2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde?
The InChIKey is FXPNGBAIGFNHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c20-15-8-13(7-14(11-24)18(15)25)16-10-22-19(26-16)12-3-4-21-17(9-12)23-5-1-2-6-23/h3-4,7-11,25H,1-2,5-6H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde?
3-fluoro-2-hydroxy-5-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde has a molecular weight of 369.42 g/mol, XLogP of 4.13, 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-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]benzaldehyde is sourced from PubChem (CID 155143382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).