2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone

C13H12ClNO2S — CID 83969147

IUPAC2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone
SMILESCCOc1ccc(-c2csc(C(=O)CCl)n2)cc1
InChIInChI=1S/C13H12ClNO2S/c1-2-17-10-5-3-9(4-6-10)11-8-18-13(15-11)12(16)7-14/h3-6,8H,2,7H2,1H3
InChIKeyKPSXAGQWEPUPQN-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.63
Rot. Bonds5

About 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone

2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 83969147) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone
PubChem CID83969147
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone
SMILESCCOc1ccc(-c2csc(C(=O)CCl)n2)cc1
InChIInChI=1S/C13H12ClNO2S/c1-2-17-10-5-3-9(4-6-10)11-8-18-13(15-11)12(16)7-14/h3-6,8H,2,7H2,1H3
InChIKeyKPSXAGQWEPUPQN-UHFFFAOYSA-N
XLogP3.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-2-methoxy-1,3-thiazole
CID 116967744
N-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558378
4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate
CID 4746122
N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3251695
3-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]propanoic acid
CID 83967585
2-[4-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 28856284
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
CID 19194823
2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone
CID 83969143
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]hydrazine;hydrobromide
CID 171114823
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 1497789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone (CID 83969147) is 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone is CCOc1ccc(-c2csc(C(=O)CCl)n2)cc1.
What is the InChIKey of 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is KPSXAGQWEPUPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-2-17-10-5-3-9(4-6-10)11-8-18-13(15-11)12(16)7-14/h3-6,8H,2,7H2,1H3.
What are the key properties of 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone?
2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 281.76 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 83969147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).