(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H18N2OS2 — CID 126336393

About (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336393) has the molecular formula C24H18N2OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126336393
• Molecular Formula: C24H18N2OS2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.09
• IUPAC Name: (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)c2ccccc2n1C
• InChI: InChI=1S/C24H18N2OS2/c1-15-19(18-11-5-6-12-20(18)25(15)2)14-22-23(27)26(24(28)29-22)21-13-7-9-16-8-3-4-10-17(16)21/h3-14H,1-2H3/b22-14+
• InChIKey: KFABSVHOCSPDLY-HYARGMPZSA-N
• XLogP: 6.05
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	6.05
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-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336393) is (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)c2ccccc2n1C.

What is the InChIKey of (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KFABSVHOCSPDLY-HYARGMPZSA-N. The full InChI is InChI=1S/C24H18N2OS2/c1-15-19(18-11-5-6-12-20(18)25(15)2)14-22-23(27)26(24(28)29-22)21-13-7-9-16-8-3-4-10-17(16)21/h3-14H,1-2H3/b22-14+.

What are the key properties of (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 414.56 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).