2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde

C5HClF3NOS — CID 71721437

IUPAC2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Cl)nc1C(F)(F)F
InChIInChI=1S/C5HClF3NOS/c6-4-10-3(5(7,8)9)2(1-11)12-4/h1H
InChIKeyABUMBEHKGQPCHL-UHFFFAOYSA-N
MW215.58 g/mol
LogP2.63
Rot. Bonds1

About 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde

2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 71721437) has the molecular formula C5HClF3NOS and a molecular weight of 215.58 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID71721437
Molecular FormulaC5HClF3NOS
Molecular Weight215.58 g/mol
Exact Mass214.94
IUPAC Name2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Cl)nc1C(F)(F)F
InChIInChI=1S/C5HClF3NOS/c6-4-10-3(5(7,8)9)2(1-11)12-4/h1H
InChIKeyABUMBEHKGQPCHL-UHFFFAOYSA-N
XLogP2.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.58
LogP ≤ 52.63
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-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde (CID 71721437) is 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ABUMBEHKGQPCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HClF3NOS/c6-4-10-3(5(7,8)9)2(1-11)12-4/h1H.
What are the key properties of 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde?
2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 215.58 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 71721437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).