ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate

C13H12BrFN2O2S — CID 116526915

IUPACethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(Br)c(F)c2)sc1C
InChIInChI=1S/C13H12BrFN2O2S/c1-3-19-12(18)11-7(2)20-13(17-11)16-8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeySSLCJYFDUNXGOZ-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.27
Rot. Bonds4

About ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116526915) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116526915
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Nameethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(Br)c(F)c2)sc1C
InChIInChI=1S/C13H12BrFN2O2S/c1-3-19-12(18)11-7(2)20-13(17-11)16-8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeySSLCJYFDUNXGOZ-UHFFFAOYSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527150
ethyl 2-(4-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 893133
ethyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 116526375
ethyl 2-(2,6-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526443
methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 114261659
ethyl 2-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527053
ethyl 2-(4-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526425
ethyl 2-(2,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526403
ethyl 2-[(3,4-difluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526631
ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate
CID 107377026
methyl 2-(3-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423276
ethyl 2-(4-bromo-3-fluoroanilino)butanoate
CID 65437331

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate (CID 116526915) is ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Nc2ccc(Br)c(F)c2)sc1C.
What is the InChIKey of ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is SSLCJYFDUNXGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-3-19-12(18)11-7(2)20-13(17-11)16-8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).