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

C20H15Cl2NO4S — CID 46649164

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C20H15Cl2NO4S/c1-12-2-5-14(6-3-12)26-10-19-23-17(11-28-19)20(25)27-9-18(24)15-7-4-13(21)8-16(15)22/h2-8,11H,9-10H2,1H3
InChIKeyNJCBTHARZOIEJL-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.38
Rot. Bonds7

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 46649164) has the molecular formula C20H15Cl2NO4S and a molecular weight of 436.32 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID46649164
Molecular FormulaC20H15Cl2NO4S
Molecular Weight436.32 g/mol
Exact Mass435.01
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C20H15Cl2NO4S/c1-12-2-5-14(6-3-12)26-10-19-23-17(11-28-19)20(25)27-9-18(24)15-7-4-13(21)8-16(15)22/h2-8,11H,9-10H2,1H3
InChIKeyNJCBTHARZOIEJL-UHFFFAOYSA-N
XLogP5.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648785
N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014463
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648887
2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 43056522
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648475
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
(5-methoxycarbonyl-4-methylfuran-2-yl)methyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46601078
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 26986173
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
N-ethoxy-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 18169105
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(3-methylphenoxy)methyl]benzoate
CID 126188550

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 46649164) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is Cc1ccc(OCc2nc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cs2)cc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NJCBTHARZOIEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S/c1-12-2-5-14(6-3-12)26-10-19-23-17(11-28-19)20(25)27-9-18(24)15-7-4-13(21)8-16(15)22/h2-8,11H,9-10H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 436.32 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46649164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).