5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C12H13NO2S — CID 3061688

IUPAC5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CC2SC(=O)NC2=O)cc1C
InChIInChI=1S/C12H13NO2S/c1-7-3-4-9(5-8(7)2)6-10-11(14)13-12(15)16-10/h3-5,10H,6H2,1-2H3,(H,13,14,15)
InChIKeyUXSIJHUFZMJLSP-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.20
Rot. Bonds2

About 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3061688) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3061688
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CC2SC(=O)NC2=O)cc1C
InChIInChI=1S/C12H13NO2S/c1-7-3-4-9(5-8(7)2)6-10-11(14)13-12(15)16-10/h3-5,10H,6H2,1-2H3,(H,13,14,15)
InChIKeyUXSIJHUFZMJLSP-UHFFFAOYSA-N
XLogP2.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3061688) is 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(CC2SC(=O)NC2=O)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UXSIJHUFZMJLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-7-3-4-9(5-8(7)2)6-10-11(14)13-12(15)16-10/h3-5,10H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 235.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3061688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).