(5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17ClN2OS2 — CID 126358509

About (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126358509) has the molecular formula C21H17ClN2OS2 and a molecular weight of 412.97 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126358509
• Molecular Formula: C21H17ClN2OS2
• Molecular Weight: 412.97 g/mol
• Exact Mass: 412.05
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCn1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C21H17ClN2OS2/c1-2-11-23-13-14(17-5-3-4-6-18(17)23)12-19-20(25)24(21(26)27-19)16-9-7-15(22)8-10-16/h3-10,12-13H,2,11H2,1H3/b19-12+
• InChIKey: ZDSDHRQVIWCXSN-XDHOZWIPSA-N
• XLogP: 6.11
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.97
LogP ≤ 5	6.11
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)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126358509) is (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCn1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21.

What is the InChIKey of (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZDSDHRQVIWCXSN-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H17ClN2OS2/c1-2-11-23-13-14(17-5-3-4-6-18(17)23)12-19-20(25)24(21(26)27-19)16-9-7-15(22)8-10-16/h3-10,12-13H,2,11H2,1H3/b19-12+.

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

(5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 412.97 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126358509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).