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

C18H17NO2S — CID 46231436

IUPAC5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(CCc3ccccc3)cc2)S1
InChIInChI=1S/C18H17NO2S/c20-17-16(22-18(21)19-17)12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16H,6-7,12H2,(H,19,20,21)
InChIKeyJMFHANVPSHDDHT-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.37
Rot. Bonds5

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

5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231436) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231436
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(CCc3ccccc3)cc2)S1
InChIInChI=1S/C18H17NO2S/c20-17-16(22-18(21)19-17)12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16H,6-7,12H2,(H,19,20,21)
InChIKeyJMFHANVPSHDDHT-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231436) is 5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(CCc3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JMFHANVPSHDDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c20-17-16(22-18(21)19-17)12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16H,6-7,12H2,(H,19,20,21).
What are the key properties of 5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 311.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).