ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

C14H14BrNO3S — CID 53263587

IUPACethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(COc2cccc(Br)c2)nc1C
InChIInChI=1S/C14H14BrNO3S/c1-3-18-14(17)13-9(2)16-12(20-13)8-19-11-6-4-5-10(15)7-11/h4-7H,3,8H2,1-2H3
InChIKeyLSSCCFQGZXCQTF-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.97
Rot. Bonds5

About ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 53263587) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID53263587
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Nameethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(COc2cccc(Br)c2)nc1C
InChIInChI=1S/C14H14BrNO3S/c1-3-18-14(17)13-9(2)16-12(20-13)8-19-11-6-4-5-10(15)7-11/h4-7H,3,8H2,1-2H3
InChIKeyLSSCCFQGZXCQTF-UHFFFAOYSA-N
XLogP3.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263563
ethyl 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46741030
ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 46741125
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 46741122
4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82425986
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7942305
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
N-(4-bromophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935655
N-butan-2-yl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 23612943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 53263587) is ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(COc2cccc(Br)c2)nc1C.
What is the InChIKey of ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LSSCCFQGZXCQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-3-18-14(17)13-9(2)16-12(20-13)8-19-11-6-4-5-10(15)7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 356.24 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 53263587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).