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

C21H19FN2O2S — CID 155143433

IUPAC3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
SMILESCc1nc(-c2cccc(N3CCCC3)c2)sc1-c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C21H19FN2O2S/c1-13-20(15-9-16(12-25)19(26)18(22)11-15)27-21(23-13)14-5-4-6-17(10-14)24-7-2-3-8-24/h4-6,9-12,26H,2-3,7-8H2,1H3
InChIKeyZZHDGAGQYWIYHZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.04
Rot. Bonds4

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

3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde (PubChem CID 155143433) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
PubChem CID155143433
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
SMILESCc1nc(-c2cccc(N3CCCC3)c2)sc1-c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C21H19FN2O2S/c1-13-20(15-9-16(12-25)19(26)18(22)11-15)27-21(23-13)14-5-4-6-17(10-14)24-7-2-3-8-24/h4-6,9-12,26H,2-3,7-8H2,1H3
InChIKeyZZHDGAGQYWIYHZ-UHFFFAOYSA-N
XLogP5.04
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 ≤ 55.04
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-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde (CID 155143433) is 3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde is Cc1nc(-c2cccc(N3CCCC3)c2)sc1-c1cc(F)c(O)c(C=O)c1.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde?
The InChIKey is ZZHDGAGQYWIYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-13-20(15-9-16(12-25)19(26)18(22)11-15)27-21(23-13)14-5-4-6-17(10-14)24-7-2-3-8-24/h4-6,9-12,26H,2-3,7-8H2,1H3.
What are the key properties of 3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde?
3-fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde has a molecular weight of 382.46 g/mol, XLogP of 5.04, 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-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde is sourced from PubChem (CID 155143433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).