(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H16Cl2N2OS2 — CID 50873222

About (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873222) has the molecular formula C25H16Cl2N2OS2 and a molecular weight of 495.46 g/mol. Its IUPAC name is (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873222
• Molecular Formula: C25H16Cl2N2OS2
• Molecular Weight: 495.46 g/mol
• Exact Mass: 494.01
• IUPAC Name: (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)SC(=S)N1c1ccccc1
• InChI: InChI=1S/C25H16Cl2N2OS2/c26-20-10-6-11-21(27)19(20)15-28-14-16(18-9-4-5-12-22(18)28)13-23-24(30)29(25(31)32-23)17-7-2-1-3-8-17/h1-14H,15H2/b23-13+
• InChIKey: JSGGUPSOHIEHNZ-YDZHTSKRSA-N
• XLogP: 7.40
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873222) is (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)SC(=S)N1c1ccccc1.

What is the InChIKey of (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JSGGUPSOHIEHNZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H16Cl2N2OS2/c26-20-10-6-11-21(27)19(20)15-28-14-16(18-9-4-5-12-22(18)28)13-23-24(30)29(25(31)32-23)17-7-2-1-3-8-17/h1-14H,15H2/b23-13+.

What are the key properties of (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 495.46 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).