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

C20H19NO3S — CID 14459938

IUPAC5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)CCCc3ccccc3)cc2)S1
InChIInChI=1S/C20H19NO3S/c22-17(8-4-7-14-5-2-1-3-6-14)16-11-9-15(10-12-16)13-18-19(23)21-20(24)25-18/h1-3,5-6,9-12,18H,4,7-8,13H2,(H,21,23,24)
InChIKeyROJISBLDGFSQQS-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.79
Rot. Bonds7

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

5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14459938) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14459938
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)CCCc3ccccc3)cc2)S1
InChIInChI=1S/C20H19NO3S/c22-17(8-4-7-14-5-2-1-3-6-14)16-11-9-15(10-12-16)13-18-19(23)21-20(24)25-18/h1-3,5-6,9-12,18H,4,7-8,13H2,(H,21,23,24)
InChIKeyROJISBLDGFSQQS-UHFFFAOYSA-N
XLogP3.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.79
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-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 14459938) is 5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C(=O)CCCc3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ROJISBLDGFSQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c22-17(8-4-7-14-5-2-1-3-6-14)16-11-9-15(10-12-16)13-18-19(23)21-20(24)25-18/h1-3,5-6,9-12,18H,4,7-8,13H2,(H,21,23,24).
What are the key properties of 5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 353.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-phenylbutanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14459938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).