[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C24H26N2O5S2 — CID 31167855

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2ccc(SCc3csc(C)n3)cc2)cc1
InChIInChI=1S/C24H26N2O5S2/c1-3-29-20-6-8-21(9-7-20)30-13-12-25-23(27)14-31-24(28)18-4-10-22(11-5-18)33-16-19-15-32-17(2)26-19/h4-11,15H,3,12-14,16H2,1-2H3,(H,25,27)
InChIKeyKFSVBXNVAWNGRO-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.49
Rot. Bonds12

About [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 31167855) has the molecular formula C24H26N2O5S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID31167855
Molecular FormulaC24H26N2O5S2
Molecular Weight486.62 g/mol
Exact Mass486.13
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2ccc(SCc3csc(C)n3)cc2)cc1
InChIInChI=1S/C24H26N2O5S2/c1-3-29-20-6-8-21(9-7-20)30-13-12-25-23(27)14-31-24(28)18-4-10-22(11-5-18)33-16-19-15-32-17(2)26-19/h4-11,15H,3,12-14,16H2,1-2H3,(H,25,27)
InChIKeyKFSVBXNVAWNGRO-UHFFFAOYSA-N
XLogP4.49
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 18149571
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 31167511
[2-(4-methylphenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 30344298
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112804
[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112455
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46510669
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112598
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46510701
[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 24620693
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 31167855) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is CCOc1ccc(OCCNC(=O)COC(=O)c2ccc(SCc3csc(C)n3)cc2)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is KFSVBXNVAWNGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S2/c1-3-29-20-6-8-21(9-7-20)30-13-12-25-23(27)14-31-24(28)18-4-10-22(11-5-18)33-16-19-15-32-17(2)26-19/h4-11,15H,3,12-14,16H2,1-2H3,(H,25,27).
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 486.62 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 31167855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).