[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

C21H18BrFN2O4S — CID 30294157

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2sc(COc3ccc(F)cc3)nc2C)c(Br)c1
InChIInChI=1S/C21H18BrFN2O4S/c1-12-3-8-17(16(22)9-12)25-18(26)10-29-21(27)20-13(2)24-19(30-20)11-28-15-6-4-14(23)5-7-15/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyJCABZFBOQPUAER-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.04
Rot. Bonds7

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 30294157) has the molecular formula C21H18BrFN2O4S and a molecular weight of 493.35 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID30294157
Molecular FormulaC21H18BrFN2O4S
Molecular Weight493.35 g/mol
Exact Mass492.02
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2sc(COc3ccc(F)cc3)nc2C)c(Br)c1
InChIInChI=1S/C21H18BrFN2O4S/c1-12-3-8-17(16(22)9-12)25-18(26)10-29-21(27)20-13(2)24-19(30-20)11-28-15-6-4-14(23)5-7-15/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyJCABZFBOQPUAER-UHFFFAOYSA-N
XLogP5.04
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 30294225
N-(2-chloro-4-methylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616440
N-(2,5-dimethylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616326
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394652
(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616472
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824765
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954887
N-(3,5-dimethylphenyl)-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753382
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 30294157) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2sc(COc3ccc(F)cc3)nc2C)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JCABZFBOQPUAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O4S/c1-12-3-8-17(16(22)9-12)25-18(26)10-29-21(27)20-13(2)24-19(30-20)11-28-15-6-4-14(23)5-7-15/h3-9H,10-11H2,1-2H3,(H,25,26).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 493.35 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 30294157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).