[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C23H24N2O5S2 — CID 33236343

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2ccccc2SCc2cscn2)cc1
InChIInChI=1S/C23H24N2O5S2/c1-2-28-18-7-9-19(10-8-18)29-12-11-24-22(26)13-30-23(27)20-5-3-4-6-21(20)32-15-17-14-31-16-25-17/h3-10,14,16H,2,11-13,15H2,1H3,(H,24,26)
InChIKeyKMQUICNJVYWWBH-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.19
Rot. Bonds12

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

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 33236343) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID33236343
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2ccccc2SCc2cscn2)cc1
InChIInChI=1S/C23H24N2O5S2/c1-2-28-18-7-9-19(10-8-18)29-12-11-24-22(26)13-30-23(27)20-5-3-4-6-21(20)32-15-17-14-31-16-25-17/h3-10,14,16H,2,11-13,15H2,1H3,(H,24,26)
InChIKeyKMQUICNJVYWWBH-UHFFFAOYSA-N
XLogP4.19
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155250
N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55797013
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55538051
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392570
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522233
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 9009426
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522675
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30686042
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510802
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 33236343) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CCOc1ccc(OCCNC(=O)COC(=O)c2ccccc2SCc2cscn2)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is KMQUICNJVYWWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-2-28-18-7-9-19(10-8-18)29-12-11-24-22(26)13-30-23(27)20-5-3-4-6-21(20)32-15-17-14-31-16-25-17/h3-10,14,16H,2,11-13,15H2,1H3,(H,24,26).
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 472.59 g/mol, XLogP of 4.19, 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] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 33236343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).