[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C22H22N2O4S — CID 39868886

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2cccc(OCc3csc(C)n3)c2)c1
InChIInChI=1S/C22H22N2O4S/c1-3-16-6-4-8-18(10-16)24-21(25)13-28-22(26)17-7-5-9-20(11-17)27-12-19-14-29-15(2)23-19/h4-11,14H,3,12-13H2,1-2H3,(H,24,25)
InChIKeyLPGARTPMIRIBGD-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.39
Rot. Bonds8

About [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 39868886) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID39868886
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2cccc(OCc3csc(C)n3)c2)c1
InChIInChI=1S/C22H22N2O4S/c1-3-16-6-4-8-18(10-16)24-21(25)13-28-22(26)17-7-5-9-20(11-17)27-12-19-14-29-15(2)23-19/h4-11,14H,3,12-13H2,1-2H3,(H,24,25)
InChIKeyLPGARTPMIRIBGD-UHFFFAOYSA-N
XLogP4.39
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 43034541
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646103
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55472685
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 38403977
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451437
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240119
N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55878584
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18266558
methyl 3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 9123441
[2-(3-ethylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625845
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451401
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 39868858

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 39868886) is [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is CCc1cccc(NC(=O)COC(=O)c2cccc(OCc3csc(C)n3)c2)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is LPGARTPMIRIBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-16-6-4-8-18(10-16)24-21(25)13-28-22(26)17-7-5-9-20(11-17)27-12-19-14-29-15(2)23-19/h4-11,14H,3,12-13H2,1-2H3,(H,24,25).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 410.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 39868886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).