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

C20H17FN2O2S — CID 155143373

IUPAC3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3ccc(N4CCCC4)cc3)s2)cc(F)c1O
InChIInChI=1S/C20H17FN2O2S/c21-17-10-14(9-15(12-24)19(17)25)18-11-22-20(26-18)13-3-5-16(6-4-13)23-7-1-2-8-23/h3-6,9-12,25H,1-2,7-8H2
InChIKeyBACHSCSLCRRTFT-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.73
Rot. Bonds4

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

3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde (PubChem CID 155143373) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
PubChem CID155143373
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3ccc(N4CCCC4)cc3)s2)cc(F)c1O
InChIInChI=1S/C20H17FN2O2S/c21-17-10-14(9-15(12-24)19(17)25)18-11-22-20(26-18)13-3-5-16(6-4-13)23-7-1-2-8-23/h3-6,9-12,25H,1-2,7-8H2
InChIKeyBACHSCSLCRRTFT-UHFFFAOYSA-N
XLogP4.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.73
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

(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 155524343
3-fluoro-5-formyl-4-hydroxy-N-(5-(3-(pyrrolidin-1-yl)phenyl)thiazol-2-yl)benzamide
CID 163230100
3-fluoro-5-formyl-4-hydroxy-N-(5-(4-(pyrrolidin-1-yl)phenyl)thiazol-2-yl)benzamide
CID 163230388
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-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-5-yl]benzaldehyde
CID 155143331
3-Fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde
CID 155143351
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
5-[2-[4-(Azepan-1-yl)phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
CID 155143416
3-Fluoro-2-hydroxy-5-[4-methyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde
CID 155143433

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde (CID 155143373) is 3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde is O=Cc1cc(-c2cnc(-c3ccc(N4CCCC4)cc3)s2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde?
The InChIKey is BACHSCSLCRRTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c21-17-10-14(9-15(12-24)19(17)25)18-11-22-20(26-18)13-3-5-16(6-4-13)23-7-1-2-8-23/h3-6,9-12,25H,1-2,7-8H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde?
3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde has a molecular weight of 368.43 g/mol, XLogP of 4.73, 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-[2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-5-yl]benzaldehyde is sourced from PubChem (CID 155143373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).