[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C13H21N3O6S2 — CID 55463204

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C13H21N3O6S2/c1-24(20,21)16-6-4-14(5-7-16)11(17)10-22-12(18)2-3-15-8-9-23-13(15)19/h2-10H2,1H3
InChIKeyFUWLQOWOWSALLS-UHFFFAOYSA-N
MW379.46 g/mol
LogP-0.81
Rot. Bonds6

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 55463204) has the molecular formula C13H21N3O6S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID55463204
Molecular FormulaC13H21N3O6S2
Molecular Weight379.46 g/mol
Exact Mass379.09
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C13H21N3O6S2/c1-24(20,21)16-6-4-14(5-7-16)11(17)10-22-12(18)2-3-15-8-9-23-13(15)19/h2-10H2,1H3
InChIKeyFUWLQOWOWSALLS-UHFFFAOYSA-N
XLogP-0.81
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442865
3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one
CID 24515613
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55454025
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 55454085
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 46636580
methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 55691901
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
CID 55463063
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442754
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906273
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 55454084
3-[3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 94051371
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 35434056

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 55463204) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is CS(=O)(=O)N1CCN(C(=O)COC(=O)CCN2CCSC2=O)CC1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is FUWLQOWOWSALLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O6S2/c1-24(20,21)16-6-4-14(5-7-16)11(17)10-22-12(18)2-3-15-8-9-23-13(15)19/h2-10H2,1H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 379.46 g/mol, XLogP of -0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 55463204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).