ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate

C14H13BrClNO3S — CID 134588772

IUPACethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cc(OC)c(Cl)cc2Br)n1
InChIInChI=1S/C14H13BrClNO3S/c1-3-20-13(18)4-8-7-21-14(17-8)9-5-12(19-2)11(16)6-10(9)15/h5-7H,3-4H2,1-2H3
InChIKeyJGZSTGROVAZVSF-UHFFFAOYSA-N
MW390.69 g/mol
LogP4.34
Rot. Bonds5

About ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 134588772) has the molecular formula C14H13BrClNO3S and a molecular weight of 390.69 g/mol. Its IUPAC name is ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID134588772
Molecular FormulaC14H13BrClNO3S
Molecular Weight390.69 g/mol
Exact Mass388.95
IUPAC Nameethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cc(OC)c(Cl)cc2Br)n1
InChIInChI=1S/C14H13BrClNO3S/c1-3-20-13(18)4-8-7-21-14(17-8)9-5-12(19-2)11(16)6-10(9)15/h5-7H,3-4H2,1-2H3
InChIKeyJGZSTGROVAZVSF-UHFFFAOYSA-N
XLogP4.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
ethyl 2-[2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119672760
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
ethyl 2-[2-(4-methylthiophen-3-yl)-1,3-thiazol-4-yl]acetate
CID 80574122
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719
ethyl 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 80574224
ethyl 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate
CID 86721242
ethyl 2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 81273605
ethyl 2-[2-(4-bromo-2,6-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80573862
ethyl 2-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573399
ethyl 2-[2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate
CID 112670102
ethyl 2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetate
CID 78990286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 134588772) is ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2cc(OC)c(Cl)cc2Br)n1.
What is the InChIKey of ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is JGZSTGROVAZVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3S/c1-3-20-13(18)4-8-7-21-14(17-8)9-5-12(19-2)11(16)6-10(9)15/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 390.69 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 134588772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).