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

C18H15NO3S — CID 15751796

IUPAC5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)Cc3ccccc3)cc2)S1
InChIInChI=1S/C18H15NO3S/c20-15(10-12-4-2-1-3-5-12)14-8-6-13(7-9-14)11-16-17(21)19-18(22)23-16/h1-9,16H,10-11H2,(H,19,21,22)
InChIKeyMDQPOTAFENOUHB-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.01
Rot. Bonds5

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

5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15751796) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID15751796
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)Cc3ccccc3)cc2)S1
InChIInChI=1S/C18H15NO3S/c20-15(10-12-4-2-1-3-5-12)14-8-6-13(7-9-14)11-16-17(21)19-18(22)23-16/h1-9,16H,10-11H2,(H,19,21,22)
InChIKeyMDQPOTAFENOUHB-UHFFFAOYSA-N
XLogP3.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.01
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-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 15751796) is 5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C(=O)Cc3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MDQPOTAFENOUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-15(10-12-4-2-1-3-5-12)14-8-6-13(7-9-14)11-16-17(21)19-18(22)23-16/h1-9,16H,10-11H2,(H,19,21,22).
What are the key properties of 5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 325.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15751796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).