methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate

C13H12Br2N2O2S — CID 115422975

IUPACmethyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2c(Br)cc(C)cc2Br)sc1C
InChIInChI=1S/C13H12Br2N2O2S/c1-6-4-8(14)11(9(15)5-6)17-13-16-10(7(2)20-13)12(18)19-3/h4-5H,1-3H3,(H,16,17)
InChIKeyDFJYIVFWUMNDSI-UHFFFAOYSA-N
MW420.13 g/mol
LogP4.82
Rot. Bonds3

About methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115422975) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115422975
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC Namemethyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2c(Br)cc(C)cc2Br)sc1C
InChIInChI=1S/C13H12Br2N2O2S/c1-6-4-8(14)11(9(15)5-6)17-13-16-10(7(2)20-13)12(18)19-3/h4-5H,1-3H3,(H,16,17)
InChIKeyDFJYIVFWUMNDSI-UHFFFAOYSA-N
XLogP4.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 114261659
methyl 2-(2-bromoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423233
methyl 2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424812
methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424318
methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 115423111
methyl 2-(3-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423276
methyl 2-(2,4-dichloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306591
ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526915
methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423972
methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate
CID 82793400
methyl 2-[(6-ethoxy-3-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424867
methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424241

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (CID 115422975) is methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2c(Br)cc(C)cc2Br)sc1C.
What is the InChIKey of methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is DFJYIVFWUMNDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c1-6-4-8(14)11(9(15)5-6)17-13-16-10(7(2)20-13)12(18)19-3/h4-5H,1-3H3,(H,16,17).
What are the key properties of methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 420.13 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).