2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde

C11H8FNOS — CID 61219724

IUPAC2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C11H8FNOS/c12-9-3-1-2-8(4-9)5-11-13-10(6-14)7-15-11/h1-4,6-7H,5H2
InChIKeyNXGYPOAYLISRCD-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.69
Rot. Bonds3

About 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde

2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 61219724) has the molecular formula C11H8FNOS and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde
PubChem CID61219724
Molecular FormulaC11H8FNOS
Molecular Weight221.26 g/mol
Exact Mass221.03
IUPAC Name2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C11H8FNOS/c12-9-3-1-2-8(4-9)5-11-13-10(6-14)7-15-11/h1-4,6-7H,5H2
InChIKeyNXGYPOAYLISRCD-UHFFFAOYSA-N
XLogP2.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde (CID 61219724) is 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde is O=Cc1csc(Cc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is NXGYPOAYLISRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNOS/c12-9-3-1-2-8(4-9)5-11-13-10(6-14)7-15-11/h1-4,6-7H,5H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde?
2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 61219724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).