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

C17H15NO2S2 — CID 14459893

IUPAC5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(SCc3ccccc3)cc2)S1
InChIInChI=1S/C17H15NO2S2/c19-16-15(22-17(20)18-16)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,18,19,20)
InChIKeyMJKIQXVOUTXSSR-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.87
Rot. Bonds5

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

5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14459893) has the molecular formula C17H15NO2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14459893
Molecular FormulaC17H15NO2S2
Molecular Weight329.45 g/mol
Exact Mass329.05
IUPAC Name5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(SCc3ccccc3)cc2)S1
InChIInChI=1S/C17H15NO2S2/c19-16-15(22-17(20)18-16)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,18,19,20)
InChIKeyMJKIQXVOUTXSSR-UHFFFAOYSA-N
XLogP3.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
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-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 14459893) is 5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(SCc3ccccc3)cc2)S1.
What is the InChIKey of 5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MJKIQXVOUTXSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S2/c19-16-15(22-17(20)18-16)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,18,19,20).
What are the key properties of 5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 329.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14459893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).