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

C23H20N2OS2 — CID 50873333

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

(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873333) has the molecular formula C23H20N2OS2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873333
• Molecular Formula: C23H20N2OS2
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.10
• IUPAC Name: (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)SC1=S
• InChI: InChI=1S/C23H20N2OS2/c1-3-12-25-22(26)21(28-23(25)27)13-18-15-24(20-7-5-4-6-19(18)20)14-17-10-8-16(2)9-11-17/h3-11,13,15H,1,12,14H2,2H3/b21-13+
• InChIKey: DLPJUMFRFIBUAT-FYJGNVAPSA-N
• XLogP: 5.39
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	5.39
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': 'isolated_alkene', '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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873333) is (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)SC1=S.

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

The InChIKey is DLPJUMFRFIBUAT-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H20N2OS2/c1-3-12-25-22(26)21(28-23(25)27)13-18-15-24(20-7-5-4-6-19(18)20)14-17-10-8-16(2)9-11-17/h3-11,13,15H,1,12,14H2,2H3/b21-13+.

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

(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.56 g/mol, XLogP of 5.39, 5 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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).