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

C14H14BrFN2O2S — CID 116527150

IUPACethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc(F)c(Br)cc2C)sc1C
InChIInChI=1S/C14H14BrFN2O2S/c1-4-20-13(19)12-8(3)21-14(18-12)17-11-6-10(16)9(15)5-7(11)2/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyXLUSBIXESQCFSB-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.58
Rot. Bonds4

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

ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116527150) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116527150
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Nameethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc(F)c(Br)cc2C)sc1C
InChIInChI=1S/C14H14BrFN2O2S/c1-4-20-13(19)12-8(3)21-14(18-12)17-11-6-10(16)9(15)5-7(11)2/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyXLUSBIXESQCFSB-UHFFFAOYSA-N
XLogP4.58
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526915
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-(2,6-difluoro-3-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527053
ethyl 2-(2,6-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526443
5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 107590464
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-[(3,4-difluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526631
methyl 2-(2-bromoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423233
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 102842068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (CID 116527150) is ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Nc2cc(F)c(Br)cc2C)sc1C.
What is the InChIKey of ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is XLUSBIXESQCFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-4-20-13(19)12-8(3)21-14(18-12)17-11-6-10(16)9(15)5-7(11)2/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 4.58, 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-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116527150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).