(5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C30H28N2O2S2 — CID 126143480

About (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126143480) has the molecular formula C30H28N2O2S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126143480
• Molecular Formula: C30H28N2O2S2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.16
• IUPAC Name: (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(OCCCn2cc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H28N2O2S2/c1-22-12-14-25(15-13-22)34-19-7-17-31-21-24(26-10-5-6-11-27(26)31)20-28-29(33)32(30(35)36-28)18-16-23-8-3-2-4-9-23/h2-6,8-15,20-21H,7,16-19H2,1H3/b28-20-
• InChIKey: ULKHDRFASGPJJE-RRAHZORUSA-N
• XLogP: 6.86
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	6.86
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': 'Aliphatic_long_chain', '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 (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126143480) is (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCCCn2cc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)cc1.

What is the InChIKey of (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ULKHDRFASGPJJE-RRAHZORUSA-N. The full InChI is InChI=1S/C30H28N2O2S2/c1-22-12-14-25(15-13-22)34-19-7-17-31-21-24(26-10-5-6-11-27(26)31)20-28-29(33)32(30(35)36-28)18-16-23-8-3-2-4-9-23/h2-6,8-15,20-21H,7,16-19H2,1H3/b28-20-.

What are the key properties of (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.70 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126143480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).