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

C5HBrF3NOS — CID 118990019

IUPAC4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(C(F)(F)F)nc1Br
InChIInChI=1S/C5HBrF3NOS/c6-3-2(1-11)12-4(10-3)5(7,8)9/h1H
InChIKeyPGMONSGAQHRSDJ-UHFFFAOYSA-N
MW260.03 g/mol
LogP2.74
Rot. Bonds1

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

4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 118990019) has the molecular formula C5HBrF3NOS and a molecular weight of 260.03 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID118990019
Molecular FormulaC5HBrF3NOS
Molecular Weight260.03 g/mol
Exact Mass258.89
IUPAC Name4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(C(F)(F)F)nc1Br
InChIInChI=1S/C5HBrF3NOS/c6-3-2(1-11)12-4(10-3)5(7,8)9/h1H
InChIKeyPGMONSGAQHRSDJ-UHFFFAOYSA-N
XLogP2.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.03
LogP ≤ 52.74
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 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde (CID 118990019) is 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(C(F)(F)F)nc1Br.
What is the InChIKey of 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is PGMONSGAQHRSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrF3NOS/c6-3-2(1-11)12-4(10-3)5(7,8)9/h1H.
What are the key properties of 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde?
4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 260.03 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 118990019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).