[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

C22H21BrN2O4S — CID 26989096

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)OCC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1
InChIInChI=1S/C22H21BrN2O4S/c1-14-3-6-18(7-4-14)28-12-21-25-17(13-30-21)10-22(27)29-11-20(26)24-16-5-8-19(23)15(2)9-16/h3-9,13H,10-12H2,1-2H3,(H,24,26)
InChIKeyGRMKBLQLKQCPSU-UHFFFAOYSA-N
MW489.39 g/mol
LogP4.83
Rot. Bonds8

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 26989096) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID26989096
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)OCC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1
InChIInChI=1S/C22H21BrN2O4S/c1-14-3-6-18(7-4-14)28-12-21-25-17(13-30-21)10-22(27)29-11-20(26)24-16-5-8-19(23)15(2)9-16/h3-9,13H,10-12H2,1-2H3,(H,24,26)
InChIKeyGRMKBLQLKQCPSU-UHFFFAOYSA-N
XLogP4.83
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 25488180
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 26989106
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 38531804
N-(4-tert-butylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 50753766
N-[4-(dimethylamino)phenyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 112500932
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648887
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 17498942
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 27872759
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
N-(5-bromo-2-pyridinyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 55457546
[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648785

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 26989096) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is Cc1ccc(OCc2nc(CC(=O)OCC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is GRMKBLQLKQCPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-14-3-6-18(7-4-14)28-12-21-25-17(13-30-21)10-22(27)29-11-20(26)24-16-5-8-19(23)15(2)9-16/h3-9,13H,10-12H2,1-2H3,(H,24,26).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 489.39 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 26989096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).