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

C12H11NO3S — CID 46738625

IUPAC3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C(=O)CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)10(14)6-13-11(15)7-17-12(13)16/h2-5H,6-7H2,1H3
InChIKeyXIWUAWCJJDFRED-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.87
Rot. Bonds3

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

3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46738625) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID46738625
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C(=O)CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)10(14)6-13-11(15)7-17-12(13)16/h2-5H,6-7H2,1H3
InChIKeyXIWUAWCJJDFRED-UHFFFAOYSA-N
XLogP1.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 46738625) is 3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C(=O)CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XIWUAWCJJDFRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)10(14)6-13-11(15)7-17-12(13)16/h2-5H,6-7H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 249.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46738625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).