3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione

C12H13NO4S2 — CID 2820433

IUPAC3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)CCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C12H13NO4S2/c1-9-2-4-10(5-3-9)19(16,17)7-6-13-11(14)8-18-12(13)15/h2-5H,6-8H2,1H3
InChIKeyRQVYEICUWZZMIS-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.46
Rot. Bonds4

About 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione

3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2820433) has the molecular formula C12H13NO4S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione
PubChem CID2820433
Molecular FormulaC12H13NO4S2
Molecular Weight299.37 g/mol
Exact Mass299.03
IUPAC Name3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)CCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C12H13NO4S2/c1-9-2-4-10(5-3-9)19(16,17)7-6-13-11(14)8-18-12(13)15/h2-5H,6-8H2,1H3
InChIKeyRQVYEICUWZZMIS-UHFFFAOYSA-N
XLogP1.46
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione (CID 2820433) is 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(S(=O)(=O)CCN2C(=O)CSC2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RQVYEICUWZZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S2/c1-9-2-4-10(5-3-9)19(16,17)7-6-13-11(14)8-18-12(13)15/h2-5H,6-8H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione?
3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 299.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2820433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).