2-chloro-1-(1,3-thiazol-5-yl)ethanone

C5H4ClNOS — CID 45080735

IUPAC2-chloro-1-(1,3-thiazol-5-yl)ethanone
SMILESO=C(CCl)c1cncs1
InChIInChI=1S/C5H4ClNOS/c6-1-4(8)5-2-7-3-9-5/h2-3H,1H2
InChIKeyKTKBLMSMVLOTAK-UHFFFAOYSA-N
MW161.61 g/mol
LogP1.56
Rot. Bonds2

About 2-chloro-1-(1,3-thiazol-5-yl)ethanone

2-chloro-1-(1,3-thiazol-5-yl)ethanone (PubChem CID 45080735) has the molecular formula C5H4ClNOS and a molecular weight of 161.61 g/mol. Its IUPAC name is 2-chloro-1-(1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1,3-thiazol-5-yl)ethanone
PubChem CID45080735
Molecular FormulaC5H4ClNOS
Molecular Weight161.61 g/mol
Exact Mass160.97
IUPAC Name2-chloro-1-(1,3-thiazol-5-yl)ethanone
SMILESO=C(CCl)c1cncs1
InChIInChI=1S/C5H4ClNOS/c6-1-4(8)5-2-7-3-9-5/h2-3H,1H2
InChIKeyKTKBLMSMVLOTAK-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

1-(1,3-Thiazol-5-yl)ethan-1-one
CID 14042329
1-(2-Methyl-1,3-thiazol-5-yl)ethan-1-one
CID 20815186
Ethanone, 2-chloro-1-(2-chloro-5-thiazolyl)-
CID 53407596
1-(2-Bromo-1,3-thiazol-5-yl)ethan-1-one
CID 57562813
2-Amino-1-(1,3-thiazol-5-yl)ethan-1-one hydrochloride
CID 132300772
1-(2-Chloro-1,3-thiazol-5-yl)-2,2-difluoroethan-1-one
CID 165972733
2,2,2-Trifluoro-1-(1,3-thiazol-5-yl)ethan-1-one
CID 69192063
1-[2-(Fluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 69675720
2,2-Difluoro-1-(1,3-thiazol-5-yl)ethan-1-one
CID 87864891
4-Chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782539
2-Chloro-2,2-difluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782627
1-(2-Fluoro-1,3-thiazol-5-yl)ethanone
CID 119083542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,3-thiazol-5-yl)ethanone?
The IUPAC name of 2-chloro-1-(1,3-thiazol-5-yl)ethanone (CID 45080735) is 2-chloro-1-(1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1,3-thiazol-5-yl)ethanone is O=C(CCl)c1cncs1.
What is the InChIKey of 2-chloro-1-(1,3-thiazol-5-yl)ethanone?
The InChIKey is KTKBLMSMVLOTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNOS/c6-1-4(8)5-2-7-3-9-5/h2-3H,1H2.
What are the key properties of 2-chloro-1-(1,3-thiazol-5-yl)ethanone?
2-chloro-1-(1,3-thiazol-5-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-5-yl)ethanone is sourced from PubChem (CID 45080735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).