[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C19H22N2O3S2 — CID 55538051

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C19H22N2O3S2/c1-4-21(9-14(2)3)18(22)10-24-19(23)16-7-5-6-8-17(16)26-12-15-11-25-13-20-15/h5-8,11,13H,2,4,9-10,12H2,1,3H3
InChIKeyDGOVNIMOTVXWPC-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.02
Rot. Bonds9

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 55538051) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID55538051
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C19H22N2O3S2/c1-4-21(9-14(2)3)18(22)10-24-19(23)16-7-5-6-8-17(16)26-12-15-11-25-13-20-15/h5-8,11,13H,2,4,9-10,12H2,1,3H3
InChIKeyDGOVNIMOTVXWPC-UHFFFAOYSA-N
XLogP4.02
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315041
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310090
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55558078
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392570
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55476183
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18229352
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 46562684

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 55538051) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccccc1SCc1cscn1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is DGOVNIMOTVXWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-4-21(9-14(2)3)18(22)10-24-19(23)16-7-5-6-8-17(16)26-12-15-11-25-13-20-15/h5-8,11,13H,2,4,9-10,12H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 390.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55538051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).