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

C12H13NO3S — CID 56662172

IUPAC5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(CC2SC(=O)NC2=O)cc(C)c1O
InChIInChI=1S/C12H13NO3S/c1-6-3-8(4-7(2)10(6)14)5-9-11(15)13-12(16)17-9/h3-4,9,14H,5H2,1-2H3,(H,13,15,16)
InChIKeyOOTSAFIQXKKJRR-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.90
Rot. Bonds2

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

5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 56662172) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID56662172
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(CC2SC(=O)NC2=O)cc(C)c1O
InChIInChI=1S/C12H13NO3S/c1-6-3-8(4-7(2)10(6)14)5-9-11(15)13-12(16)17-9/h3-4,9,14H,5H2,1-2H3,(H,13,15,16)
InChIKeyOOTSAFIQXKKJRR-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 56662172) is 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(CC2SC(=O)NC2=O)cc(C)c1O.
What is the InChIKey of 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OOTSAFIQXKKJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-6-3-8(4-7(2)10(6)14)5-9-11(15)13-12(16)17-9/h3-4,9,14H,5H2,1-2H3,(H,13,15,16).
What are the key properties of 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 251.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 56662172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).