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

C5H4ClNOS — CID 22498777

IUPAC2-chloro-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(CCl)c1nccs1
InChIInChI=1S/C5H4ClNOS/c6-3-4(8)5-7-1-2-9-5/h1-2H,3H2
InChIKeyNCSQLJMVLJILDV-UHFFFAOYSA-N
MW161.61 g/mol
LogP1.56
Rot. Bonds2

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

2-chloro-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 22498777) has the molecular formula C5H4ClNOS and a molecular weight of 161.61 g/mol. Its IUPAC name is 2-chloro-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1,3-thiazol-2-yl)ethanone
PubChem CID22498777
Molecular FormulaC5H4ClNOS
Molecular Weight161.61 g/mol
Exact Mass160.97
IUPAC Name2-chloro-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(CCl)c1nccs1
InChIInChI=1S/C5H4ClNOS/c6-3-4(8)5-7-1-2-9-5/h1-2H,3H2
InChIKeyNCSQLJMVLJILDV-UHFFFAOYSA-N
XLogP1.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 51.56
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-chloro-N-methyl-N-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 66568987
2-(2-hydroxyethylamino)-1-(1,3-thiazol-2-yl)ethanone
CID 66568954
4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione
CID 64993249
CID 69459233
CID 69459233
2-[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]acetic acid
CID 66568664
potassium;hydride;1,3-thiazole-2-carboxylic acid
CID 174946287
carbanide;1,3-thiazole-2-carbonylazanide;tungsten(2+)
CID 178117150
hydroxymethyl 1,3-thiazole-2-carboxylate
CID 145074713
[[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]thiourea
CID 170262385
[5-oxo-5-(1,3-thiazol-2-yl)pentyl] carbamate
CID 18788248
N-(aminomethyl)-1,3-thiazole-2-carboxamide
CID 123824838
(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 64993709

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(1,3-thiazol-2-yl)ethanone (CID 22498777) is 2-chloro-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1,3-thiazol-2-yl)ethanone is O=C(CCl)c1nccs1.
What is the InChIKey of 2-chloro-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is NCSQLJMVLJILDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNOS/c6-3-4(8)5-7-1-2-9-5/h1-2H,3H2.
What are the key properties of 2-chloro-1-(1,3-thiazol-2-yl)ethanone?
2-chloro-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 161.61 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 22498777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).