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

C30H22N2OS2 — CID 50873437

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

(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873437) has the molecular formula C30H22N2OS2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873437
• Molecular Formula: C30H22N2OS2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.12
• IUPAC Name: (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Cn2cc(/C=C3/SC(=S)N(c4cccc5ccccc45)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H22N2OS2/c1-20-13-15-21(16-14-20)18-31-19-23(25-10-4-5-11-26(25)31)17-28-29(33)32(30(34)35-28)27-12-6-8-22-7-2-3-9-24(22)27/h2-17,19H,18H2,1H3/b28-17+
• InChIKey: ZQTLODMWCNJCIV-OGLMXYFKSA-N
• XLogP: 7.56
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	7.56
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-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873437) is (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(Cn2cc(/C=C3/SC(=S)N(c4cccc5ccccc45)C3=O)c3ccccc32)cc1.

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

The InChIKey is ZQTLODMWCNJCIV-OGLMXYFKSA-N. The full InChI is InChI=1S/C30H22N2OS2/c1-20-13-15-21(16-14-20)18-31-19-23(25-10-4-5-11-26(25)31)17-28-29(33)32(30(34)35-28)27-12-6-8-22-7-2-3-9-24(22)27/h2-17,19H,18H2,1H3/b28-17+.

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

(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.65 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).