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

C22H16Cl2N2OS2 — CID 2904897

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

5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2904897) has the molecular formula C22H16Cl2N2OS2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2904897
• Molecular Formula: C22H16Cl2N2OS2
• Molecular Weight: 459.42 g/mol
• Exact Mass: 458.01
• IUPAC Name: 5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)SC1=S
• InChI: InChI=1S/C22H16Cl2N2OS2/c1-2-9-26-21(27)20(29-22(26)28)11-15-13-25(19-6-4-3-5-16(15)19)12-14-7-8-17(23)18(24)10-14/h2-8,10-11,13H,1,9,12H2
• InChIKey: WSJHTPJOIXXHDI-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	6.38
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 5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2904897) is 5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)SC1=S.

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

The InChIKey is WSJHTPJOIXXHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2OS2/c1-2-9-26-21(27)20(29-22(26)28)11-15-13-25(19-6-4-3-5-16(15)19)12-14-7-8-17(23)18(24)10-14/h2-8,10-11,13H,1,9,12H2.

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

5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 459.42 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2904897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).