2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone

C5H2Cl3NOS — CID 13032466

IUPAC2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(c1nccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C5H2Cl3NOS/c6-5(7,8)3(10)4-9-1-2-11-4/h1-2H
InChIKeyQLROATYBFIERDN-UHFFFAOYSA-N
MW230.50 g/mol
LogP2.70
Rot. Bonds1

About 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone

2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 13032466) has the molecular formula C5H2Cl3NOS and a molecular weight of 230.50 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone
PubChem CID13032466
Molecular FormulaC5H2Cl3NOS
Molecular Weight230.50 g/mol
Exact Mass228.89
IUPAC Name2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(c1nccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C5H2Cl3NOS/c6-5(7,8)3(10)4-9-1-2-11-4/h1-2H
InChIKeyQLROATYBFIERDN-UHFFFAOYSA-N
XLogP2.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylthiazole
CID 520108
2-Propionylthiazole
CID 65288
1,3-Thiazole-2-carbonyl chloride
CID 2795211
2-Amino-1-(1,3-thiazol-2-yl)ethan-1-one hydrochloride
CID 69588562
Ethanone, 2-amino-1-(2-thiazolyl)-
CID 45121815
1-(1,3-Thiazol-2-yl)prop-2-yn-1-one
CID 45121799
2-(Trifluoroacetyl)thiazole
CID 22106684
2,2-Difluoro-1-(1,3-thiazol-2-YL)ethan-1-one
CID 86658234
2-Fluoro-1-(1,3-thiazol-2-yl)ethanone
CID 88360207
2-Fluoro-1-(1,3-thiazol-2-yl)propan-1-one
CID 126704503
2-Chloro-1-(1,3-thiazol-2-yl)ethanone
CID 22498777
1-Chloro-1,1-difluoro-3-(1,3-thiazol-2-yl)propan-2-one
CID 112574685

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone (CID 13032466) is 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone is O=C(c1nccs1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is QLROATYBFIERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl3NOS/c6-5(7,8)3(10)4-9-1-2-11-4/h1-2H.
What are the key properties of 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone?
2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 230.50 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 13032466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).