1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione

C20H12Cl2N2O3S2 — CID 5293532

About 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione

1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione (PubChem CID 5293532) has the molecular formula C20H12Cl2N2O3S2 and a molecular weight of 463.37 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione
• PubChem CID: 5293532
• Molecular Formula: C20H12Cl2N2O3S2
• Molecular Weight: 463.37 g/mol
• Exact Mass: 461.97
• IUPAC Name: 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione
• SMILES: O=C1CC(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C20H12Cl2N2O3S2/c21-12-3-1-11(2-4-12)9-16-19(27)24(20(28)29-16)15-10-17(25)23(18(15)26)14-7-5-13(22)6-8-14/h1-9,15H,10H2/b16-9-
• InChIKey: QDZYAHHBKWDCSG-SXGWCWSVSA-N
• XLogP: 4.53
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione?

The IUPAC name of 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione (CID 5293532) is 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione is O=C1CC(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione?

The InChIKey is QDZYAHHBKWDCSG-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3S2/c21-12-3-1-11(2-4-12)9-16-19(27)24(20(28)29-16)15-10-17(25)23(18(15)26)14-7-5-13(22)6-8-14/h1-9,15H,10H2/b16-9-.

What are the key properties of 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione?

1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione has a molecular weight of 463.37 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5293532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).