ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C12H12BrNO2S2 — CID 102842068

IUPACethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Br)c(C)s2)sc1C
InChIInChI=1S/C12H12BrNO2S2/c1-4-16-12(15)10-7(3)18-11(14-10)9-5-8(13)6(2)17-9/h5H,4H2,1-3H3
InChIKeyAIOLGGNJWBIQMF-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.43
Rot. Bonds3

About ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 102842068) has the molecular formula C12H12BrNO2S2 and a molecular weight of 346.27 g/mol. Its IUPAC name is ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID102842068
Molecular FormulaC12H12BrNO2S2
Molecular Weight346.27 g/mol
Exact Mass344.95
IUPAC Nameethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Br)c(C)s2)sc1C
InChIInChI=1S/C12H12BrNO2S2/c1-4-16-12(15)10-7(3)18-11(14-10)9-5-8(13)6(2)17-9/h5H,4H2,1-3H3
InChIKeyAIOLGGNJWBIQMF-UHFFFAOYSA-N
XLogP4.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-bromo-5-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 58127634
ethyl 5-methyl-2-(5-methylpyrimidin-2-yl)-1,3-thiazole-4-carboxylate
CID 116526280
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
ethyl 2-(3-fluoro-5-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526219
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526109
ethyl 2-(2-fluoro-4-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526312
ethyl 2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526244
ethyl 5-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 116526123
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
methyl 2-bromo-5-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 106510273
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 102842068) is ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cc(Br)c(C)s2)sc1C.
What is the InChIKey of ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is AIOLGGNJWBIQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S2/c1-4-16-12(15)10-7(3)18-11(14-10)9-5-8(13)6(2)17-9/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 346.27 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 102842068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).