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

C14H11BrClNO3S — CID 107376113

IUPACethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)c(Br)c2)sc1C(C)=O
InChIInChI=1S/C14H11BrClNO3S/c1-3-20-14(19)11-12(7(2)18)21-13(17-11)8-4-5-10(16)9(15)6-8/h4-6H,3H2,1-2H3
InChIKeyPOANZYHASJPNAZ-UHFFFAOYSA-N
MW388.67 g/mol
LogP4.61
Rot. Bonds4

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

ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 107376113) has the molecular formula C14H11BrClNO3S and a molecular weight of 388.67 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID107376113
Molecular FormulaC14H11BrClNO3S
Molecular Weight388.67 g/mol
Exact Mass386.93
IUPAC Nameethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)c(Br)c2)sc1C(C)=O
InChIInChI=1S/C14H11BrClNO3S/c1-3-20-14(19)11-12(7(2)18)21-13(17-11)8-4-5-10(16)9(15)6-8/h4-6H,3H2,1-2H3
InChIKeyPOANZYHASJPNAZ-UHFFFAOYSA-N
XLogP4.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
CID 107376127
ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 107376184
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 107376342
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 2-(3-bromo-5-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 58127634
ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 141349034
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696176
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 107376113) is ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(Cl)c(Br)c2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is POANZYHASJPNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3S/c1-3-20-14(19)11-12(7(2)18)21-13(17-11)8-4-5-10(16)9(15)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 388.67 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).