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

C20H17ClN2O4S — CID 46648785

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-13-2-8-16(9-3-13)26-11-19-23-17(12-28-19)20(25)27-10-18(24)22-15-6-4-14(21)5-7-15/h2-9,12H,10-11H2,1H3,(H,22,24)
InChIKeyURTZMHQNNVNVJM-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.48
Rot. Bonds7

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

[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 46648785) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID46648785
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-13-2-8-16(9-3-13)26-11-19-23-17(12-28-19)20(25)27-10-18(24)22-15-6-4-14(21)5-7-15/h2-9,12H,10-11H2,1H3,(H,22,24)
InChIKeyURTZMHQNNVNVJM-UHFFFAOYSA-N
XLogP4.48
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648887
[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-[(4-methylphenoxy)methyl]-N-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 24529648
ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 27285649
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
[2-(4-chloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824329
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775959
2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 43056522
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 38134077
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 46648785) is [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is Cc1ccc(OCc2nc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is URTZMHQNNVNVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-13-2-8-16(9-3-13)26-11-19-23-17(12-28-19)20(25)27-10-18(24)22-15-6-4-14(21)5-7-15/h2-9,12H,10-11H2,1H3,(H,22,24).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 416.89 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46648785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).