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

C17H13NO3S — CID 46231483

IUPAC5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)S1
InChIInChI=1S/C17H13NO3S/c19-15(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-14-16(20)18-17(21)22-14/h1-9,14H,10H2,(H,18,20,21)
InChIKeyNYKLJRNMFGRTPG-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.81
Rot. Bonds4

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

5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231483) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231483
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)S1
InChIInChI=1S/C17H13NO3S/c19-15(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-14-16(20)18-17(21)22-14/h1-9,14H,10H2,(H,18,20,21)
InChIKeyNYKLJRNMFGRTPG-UHFFFAOYSA-N
XLogP2.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Benzyl-1,3-thiazolidine-2,4-dione
CID 3157013
2-[2-(4-Methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 830027
5-[[4-(2-Phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46231436
5-[([1,1'-Biphenyl]-4-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231484
2-(2-Oxo-2-phenylethylidene)-1,3-thiazolidin-4-one
CID 870646
5-[(4-Benzylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231434
5-[[4-[(E)-2-phenylethenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46231435
5-[(4-Acetylphenyl)methyl]-2-amino-1,3-thiazol-4-one
CID 137629477
5-Phenyl-1,3-thiazolidine-2,4-dione
CID 9834193
5-{[4-(3-Phenylpropanoyl)phenyl]methyl}-1,3-thiazolidine-2,4-dione
CID 14459913
5-[4-(3-Phenylpropyl)benzyl]thiazolidine-2,4-dione
CID 14459926
5-[4-(4-Phenylbutyryl)benzyl]thiazolidine-2,4-dione
CID 14459938

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 46231483) is 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)S1.
What is the InChIKey of 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NYKLJRNMFGRTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-15(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-14-16(20)18-17(21)22-14/h1-9,14H,10H2,(H,18,20,21).
What are the key properties of 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 311.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).