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

C21H16BrClN2OS2 — CID 126353677

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

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126353677) has the molecular formula C21H16BrClN2OS2 and a molecular weight of 491.86 g/mol. Its IUPAC name is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126353677
• Molecular Formula: C21H16BrClN2OS2
• Molecular Weight: 491.86 g/mol
• Exact Mass: 489.96
• IUPAC Name: (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCn1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)c2ccccc21
• InChI: InChI=1S/C21H16BrClN2OS2/c1-2-9-24-12-13(15-5-3-4-6-18(15)24)10-19-20(26)25(21(27)28-19)14-7-8-16(22)17(23)11-14/h3-8,10-12H,2,9H2,1H3/b19-10-
• InChIKey: NKWMHWQNRWVVBK-GRSHGNNSSA-N
• XLogP: 6.87
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.86
LogP ≤ 5	6.87
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 (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126353677) is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCn1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)c2ccccc21.

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

The InChIKey is NKWMHWQNRWVVBK-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H16BrClN2OS2/c1-2-9-24-12-13(15-5-3-4-6-18(15)24)10-19-20(26)25(21(27)28-19)14-7-8-16(22)17(23)11-14/h3-8,10-12H,2,9H2,1H3/b19-10-.

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

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.86 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126353677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).