(5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H24N2O2S2 — CID 50850975

About (5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50850975) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50850975
• Molecular Formula: C24H24N2O2S2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.13
• IUPAC Name: (5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(C)C)c(OCCn2cc(/C=C3/SC(=S)NC3=O)c3ccccc32)c1
• InChI: InChI=1S/C24H24N2O2S2/c1-15(2)18-9-8-16(3)12-21(18)28-11-10-26-14-17(19-6-4-5-7-20(19)26)13-22-23(27)25-24(29)30-22/h4-9,12-15H,10-11H2,1-3H3,(H,25,27,29)/b22-13+
• InChIKey: MAVHSDMBBHRRHE-LPYMAVHISA-N
• XLogP: 5.64
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50850975) is (5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C(C)C)c(OCCn2cc(/C=C3/SC(=S)NC3=O)c3ccccc32)c1.

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

The InChIKey is MAVHSDMBBHRRHE-LPYMAVHISA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-15(2)18-9-8-16(3)12-21(18)28-11-10-26-14-17(19-6-4-5-7-20(19)26)13-22-23(27)25-24(29)30-22/h4-9,12-15H,10-11H2,1-3H3,(H,25,27,29)/b22-13+.

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

(5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50850975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).