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

C11H10BrNO2S2 — CID 116887456

IUPACethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(Br)cs2)nc1C
InChIInChI=1S/C11H10BrNO2S2/c1-3-15-11(14)9-6(2)13-10(17-9)8-4-7(12)5-16-8/h4-5H,3H2,1-2H3
InChIKeyYUBXHFBAIYMHAG-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.12
Rot. Bonds3

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

ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 116887456) has the molecular formula C11H10BrNO2S2 and a molecular weight of 332.24 g/mol. Its IUPAC name is ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID116887456
Molecular FormulaC11H10BrNO2S2
Molecular Weight332.24 g/mol
Exact Mass330.93
IUPAC Nameethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(Br)cs2)nc1C
InChIInChI=1S/C11H10BrNO2S2/c1-3-15-11(14)9-6(2)13-10(17-9)8-4-7(12)5-16-8/h4-5H,3H2,1-2H3
InChIKeyYUBXHFBAIYMHAG-UHFFFAOYSA-N
XLogP4.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 47302510
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 2-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66644689
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662294
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 2-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66645079
ethyl 4-methyl-2-[3-methyl-5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazole-5-carboxylate
CID 66645098
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885499
2-(4-bromothiophen-2-yl)-5-chloro-4-methyl-1,3-thiazole
CID 116888006
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 2-[5-(1-benzofuran-2-yl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66644957
ethyl 2-[5-(1-benzothiophen-2-yl)furan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66645183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 116887456) is ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cc(Br)cs2)nc1C.
What is the InChIKey of ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YUBXHFBAIYMHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S2/c1-3-15-11(14)9-6(2)13-10(17-9)8-4-7(12)5-16-8/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 332.24 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 116887456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).