methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate

C13H13BrN2O2S — CID 102765990

IUPACmethyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1Br)c1scnc1C
InChIInChI=1S/C13H13BrN2O2S/c1-8-12(19-7-15-8)11(13(17)18-2)16-10-6-4-3-5-9(10)14/h3-7,11,16H,1-2H3
InChIKeyMMNAVFOGBROLNR-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.54
Rot. Bonds4

About methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate

methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate (PubChem CID 102765990) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
PubChem CID102765990
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Namemethyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1Br)c1scnc1C
InChIInChI=1S/C13H13BrN2O2S/c1-8-12(19-7-15-8)11(13(17)18-2)16-10-6-4-3-5-9(10)14/h3-7,11,16H,1-2H3
InChIKeyMMNAVFOGBROLNR-UHFFFAOYSA-N
XLogP3.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-fluoroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
CID 102766012
ethyl 2-anilino-2-(4-methyl-1,3-thiazol-5-yl)acetate
CID 102765950
ethyl 2-(3-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
CID 102766001
ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
CID 102766129
methyl 2-(2-bromoanilino)-2-(5-ethylthiophen-2-yl)acetate
CID 62346114
methyl 2-(2-bromoanilino)-2-(4-fluoro-2-methylphenyl)acetate
CID 62134309
methyl 2-(2-methylanilino)-2-(3-methylthiophen-2-yl)acetate
CID 61347156
ethyl 2-(4-methoxyanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
CID 102765940
2,6-dibromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 107597040
methyl 2-(2-bromoanilino)-2-(2-chloro-6-fluorophenyl)acetate
CID 60994408
methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate
CID 113298141
methyl 2-(2-fluoroanilino)-2-(3-methylthiophen-2-yl)acetate
CID 61346959

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate?
The IUPAC name of methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate (CID 102765990) is methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate?
The canonical SMILES for methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate is COC(=O)C(Nc1ccccc1Br)c1scnc1C.
What is the InChIKey of methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate?
The InChIKey is MMNAVFOGBROLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-8-12(19-7-15-8)11(13(17)18-2)16-10-6-4-3-5-9(10)14/h3-7,11,16H,1-2H3.
What are the key properties of methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate?
methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate has a molecular weight of 341.23 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate is sourced from PubChem (CID 102765990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).