methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate

C15H16N2O6S2 — CID 86265731

IUPACmethyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)C2)cc1
InChIInChI=1S/C15H16N2O6S2/c1-23-14(19)10-2-4-12(5-3-10)25(21,22)16-7-6-11(8-16)17-13(18)9-24-15(17)20/h2-5,11H,6-9H2,1H3
InChIKeyPEUQJAMBBNLKIV-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.93
Rot. Bonds4

About methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate

methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 86265731) has the molecular formula C15H16N2O6S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID86265731
Molecular FormulaC15H16N2O6S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Namemethyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)C2)cc1
InChIInChI=1S/C15H16N2O6S2/c1-23-14(19)10-2-4-12(5-3-10)25(21,22)16-7-6-11(8-16)17-13(18)9-24-15(17)20/h2-5,11H,6-9H2,1H3
InChIKeyPEUQJAMBBNLKIV-UHFFFAOYSA-N
XLogP0.93
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate 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

3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157176
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 121178868
3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157155
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
3-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991867
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991927
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate
CID 51896508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate (CID 86265731) is methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)C2)cc1.
What is the InChIKey of methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is PEUQJAMBBNLKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S2/c1-23-14(19)10-2-4-12(5-3-10)25(21,22)16-7-6-11(8-16)17-13(18)9-24-15(17)20/h2-5,11H,6-9H2,1H3.
What are the key properties of methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 384.44 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 86265731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).