ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate

C13H12Br2N2O2S — CID 80567895

IUPACethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2c(Br)cc(C)cc2Br)n1
InChIInChI=1S/C13H12Br2N2O2S/c1-3-19-12(18)10-6-20-13(16-10)17-11-8(14)4-7(2)5-9(11)15/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyUIUWUMFVZKDBRI-UHFFFAOYSA-N
MW420.13 g/mol
LogP4.90
Rot. Bonds4

About ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate (PubChem CID 80567895) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
PubChem CID80567895
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC Nameethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2c(Br)cc(C)cc2Br)n1
InChIInChI=1S/C13H12Br2N2O2S/c1-3-19-12(18)10-6-20-13(16-10)17-11-8(14)4-7(2)5-9(11)15/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyUIUWUMFVZKDBRI-UHFFFAOYSA-N
XLogP4.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107617594
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 82861980
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 80567882
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
ethyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 78980179
ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567799
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107371000
ethyl 2-[3-(dimethylamino)-4-methylanilino]-1,3-thiazole-4-carboxylate
CID 115379577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate (CID 80567895) is ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2c(Br)cc(C)cc2Br)n1.
What is the InChIKey of ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is UIUWUMFVZKDBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c1-3-19-12(18)10-6-20-13(16-10)17-11-8(14)4-7(2)5-9(11)15/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 420.13 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80567895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).