[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate

C21H19ClN2O4S — CID 46648887

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-13-3-7-16(8-4-13)27-11-20-24-18(12-29-20)21(26)28-10-19(25)23-15-6-5-14(2)17(22)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyJVHMMLZPHGUZAU-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.79
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 46648887) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID46648887
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-13-3-7-16(8-4-13)27-11-20-24-18(12-29-20)21(26)28-10-19(25)23-15-6-5-14(2)17(22)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyJVHMMLZPHGUZAU-UHFFFAOYSA-N
XLogP4.79
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648785
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 26986173
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46649164
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648475
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905906
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 26989096
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
(5-methoxycarbonyl-4-methylfuran-2-yl)methyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46601078
N-(3-fluoro-4-methylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 25488180
2-[(4-methylphenoxy)methyl]-N-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 24529648
2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 43056522
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235492

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 46648887) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is Cc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JVHMMLZPHGUZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-13-3-7-16(8-4-13)27-11-20-24-18(12-29-20)21(26)28-10-19(25)23-15-6-5-14(2)17(22)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,25).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46648887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).