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

C26H18Cl2N2OS2 — CID 3820907

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

3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3820907) has the molecular formula C26H18Cl2N2OS2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3820907
• Molecular Formula: C26H18Cl2N2OS2
• Molecular Weight: 509.48 g/mol
• Exact Mass: 508.02
• IUPAC Name: 3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C26H18Cl2N2OS2/c27-21-10-6-11-22(28)20(21)16-29-15-18(19-9-4-5-12-23(19)29)13-24-25(31)30(26(32)33-24)14-17-7-2-1-3-8-17/h1-13,15H,14,16H2
• InChIKey: ALEMTXZRGKJNSG-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
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 3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3820907) is 3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)SC(=S)N1Cc1ccccc1.

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

The InChIKey is ALEMTXZRGKJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2OS2/c27-21-10-6-11-22(28)20(21)16-29-15-18(19-9-4-5-12-23(19)29)13-24-25(31)30(26(32)33-24)14-17-7-2-1-3-8-17/h1-13,15H,14,16H2.

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

3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 509.48 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3820907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).