5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H15NO2S2 — CID 54200297

IUPAC5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(CCSc3ccccc3)cc2)S1
InChIInChI=1S/C18H15NO2S2/c20-17-16(23-18(21)19-17)12-14-8-6-13(7-9-14)10-11-22-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,19,20,21)
InChIKeyPOTCIOCYIGFUHG-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.35
Rot. Bonds5

About 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 54200297) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID54200297
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(CCSc3ccccc3)cc2)S1
InChIInChI=1S/C18H15NO2S2/c20-17-16(23-18(21)19-17)12-14-8-6-13(7-9-14)10-11-22-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,19,20,21)
InChIKeyPOTCIOCYIGFUHG-UHFFFAOYSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 54200297) is 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(CCSc3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is POTCIOCYIGFUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c20-17-16(23-18(21)19-17)12-14-8-6-13(7-9-14)10-11-22-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,19,20,21).
What are the key properties of 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 341.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54200297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).