[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C18H11BrClNO3S — CID 46827232

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrClNO3S/c19-13-6-4-11(5-7-13)16(22)9-24-18(23)15-10-25-17(21-15)12-2-1-3-14(20)8-12/h1-8,10H,9H2
InChIKeyWHNFPNWWLNIJRB-UHFFFAOYSA-N
MW436.71 g/mol
LogP5.27
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46827232) has the molecular formula C18H11BrClNO3S and a molecular weight of 436.71 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID46827232
Molecular FormulaC18H11BrClNO3S
Molecular Weight436.71 g/mol
Exact Mass434.93
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrClNO3S/c19-13-6-4-11(5-7-13)16(22)9-24-18(23)15-10-25-17(21-15)12-2-1-3-14(20)8-12/h1-8,10H,9H2
InChIKeyWHNFPNWWLNIJRB-UHFFFAOYSA-N
XLogP5.27
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789234
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789181
[2-(butan-2-ylamino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827348
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789146
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789125
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46640740
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 134052740
(2-propyl-1,3-thiazol-4-yl)methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55570096
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 8973569
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837874
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789192
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827207

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 46827232) is [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is O=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is WHNFPNWWLNIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClNO3S/c19-13-6-4-11(5-7-13)16(22)9-24-18(23)15-10-25-17(21-15)12-2-1-3-14(20)8-12/h1-8,10H,9H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 436.71 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46827232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).