methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate

C13H13BrN2O2S — CID 80571397

IUPACmethyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2c(C)cc(Br)cc2C)s1
InChIInChI=1S/C13H13BrN2O2S/c1-7-4-9(14)5-8(2)11(7)16-13-15-6-10(19-13)12(17)18-3/h4-6H,1-3H3,(H,15,16)
InChIKeyQYUNTFWEDYDRIK-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.05
Rot. Bonds3

About methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate

methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 80571397) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate
PubChem CID80571397
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Namemethyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2c(C)cc(Br)cc2C)s1
InChIInChI=1S/C13H13BrN2O2S/c1-7-4-9(14)5-8(2)11(7)16-13-15-6-10(19-13)12(17)18-3/h4-6H,1-3H3,(H,15,16)
InChIKeyQYUNTFWEDYDRIK-UHFFFAOYSA-N
XLogP4.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate (CID 80571397) is methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2c(C)cc(Br)cc2C)s1.
What is the InChIKey of methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is QYUNTFWEDYDRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-7-4-9(14)5-8(2)11(7)16-13-15-6-10(19-13)12(17)18-3/h4-6H,1-3H3,(H,15,16).
What are the key properties of methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate?
methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 341.23 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2,6-dimethylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).