[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C18H22N2O3S2 — CID 18155250

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C18H22N2O3S2/c1-3-13(4-2)20-17(21)9-23-18(22)15-7-5-6-8-16(15)25-11-14-10-24-12-19-14/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,20,21)
InChIKeyVAWGUTCCTHKBTO-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.90
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 18155250) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID18155250
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C18H22N2O3S2/c1-3-13(4-2)20-17(21)9-23-18(22)15-7-5-6-8-16(15)25-11-14-10-24-12-19-14/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,20,21)
InChIKeyVAWGUTCCTHKBTO-UHFFFAOYSA-N
XLogP3.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522233
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255
[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-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30686042
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55538051
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522675
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166
N'-[2-(2-ethylphenoxy)acetyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzohydrazide
CID 55536973
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33235826
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18229352

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 18155250) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CCC(CC)NC(=O)COC(=O)c1ccccc1SCc1cscn1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is VAWGUTCCTHKBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-3-13(4-2)20-17(21)9-23-18(22)15-7-5-6-8-16(15)25-11-14-10-24-12-19-14/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 378.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 18155250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).