[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

C21H19ClN2O3S — CID 27142859

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClN2O3S/c1-14-4-2-3-5-15(14)10-11-23-19(25)12-27-21(26)18-13-28-20(24-18)16-6-8-17(22)9-7-16/h2-9,13H,10-12H2,1H3,(H,23,25)
InChIKeyFEGIGGYCHIRORT-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.29
Rot. Bonds7

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 27142859) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID27142859
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClN2O3S/c1-14-4-2-3-5-15(14)10-11-23-19(25)12-27-21(26)18-13-28-20(24-18)16-6-8-17(22)9-7-16/h2-9,13H,10-12H2,1H3,(H,23,25)
InChIKeyFEGIGGYCHIRORT-UHFFFAOYSA-N
XLogP4.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 27142859) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is Cc1ccccc1CCNC(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FEGIGGYCHIRORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-14-4-2-3-5-15(14)10-11-23-19(25)12-27-21(26)18-13-28-20(24-18)16-6-8-17(22)9-7-16/h2-9,13H,10-12H2,1H3,(H,23,25).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27142859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).