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

C20H17FN2O2S — CID 155143351

IUPAC3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde
SMILESO=Cc1cc(-c2ncc(-c3ccc(N4CCCC4)cc3)s2)cc(F)c1O
InChIInChI=1S/C20H17FN2O2S/c21-17-10-14(9-15(12-24)19(17)25)20-22-11-18(26-20)13-3-5-16(6-4-13)23-7-1-2-8-23/h3-6,9-12,25H,1-2,7-8H2
InChIKeyPMCPTKHJRPCJCI-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.73
Rot. Bonds4

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

3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde (PubChem CID 155143351) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde
PubChem CID155143351
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde
SMILESO=Cc1cc(-c2ncc(-c3ccc(N4CCCC4)cc3)s2)cc(F)c1O
InChIInChI=1S/C20H17FN2O2S/c21-17-10-14(9-15(12-24)19(17)25)20-22-11-18(26-20)13-3-5-16(6-4-13)23-7-1-2-8-23/h3-6,9-12,25H,1-2,7-8H2
InChIKeyPMCPTKHJRPCJCI-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': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde (CID 155143351) is 3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde is O=Cc1cc(-c2ncc(-c3ccc(N4CCCC4)cc3)s2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde?
The InChIKey is PMCPTKHJRPCJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c21-17-10-14(9-15(12-24)19(17)25)20-22-11-18(26-20)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-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde?
3-fluoro-2-hydroxy-5-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-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-[5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzaldehyde is sourced from PubChem (CID 155143351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).