methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate

C13H9BrClNO3S — CID 106696025

IUPACmethyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2Br)sc1C(C)=O
InChIInChI=1S/C13H9BrClNO3S/c1-6(17)11-10(13(18)19-2)16-12(20-11)8-4-3-7(15)5-9(8)14/h3-5H,1-2H3
InChIKeyFXUQMUIXOHQQIJ-UHFFFAOYSA-N
MW374.64 g/mol
LogP4.22
Rot. Bonds3

About methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 106696025) has the molecular formula C13H9BrClNO3S and a molecular weight of 374.64 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID106696025
Molecular FormulaC13H9BrClNO3S
Molecular Weight374.64 g/mol
Exact Mass372.92
IUPAC Namemethyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2Br)sc1C(C)=O
InChIInChI=1S/C13H9BrClNO3S/c1-6(17)11-10(13(18)19-2)16-12(20-11)8-4-3-7(15)5-9(8)14/h3-5H,1-2H3
InChIKeyFXUQMUIXOHQQIJ-UHFFFAOYSA-N
XLogP4.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306372
methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 106696565
methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199725
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 106696025) is methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)cc2Br)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FXUQMUIXOHQQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3S/c1-6(17)11-10(13(18)19-2)16-12(20-11)8-4-3-7(15)5-9(8)14/h3-5H,1-2H3.
What are the key properties of methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 374.64 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).