(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19BrN2O2S2 — CID 6177287

About (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6177287) has the molecular formula C22H19BrN2O2S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6177287
• Molecular Formula: C22H19BrN2O2S2
• Molecular Weight: 487.44 g/mol
• Exact Mass: 486.01
• IUPAC Name: (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C22H19BrN2O2S2/c1-2-11-24-17-9-8-15(23)13-16(17)18(20(24)26)19-21(27)25(22(28)29-19)12-10-14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3/b19-18-
• InChIKey: QJLKROZJKJYIPY-HNENSFHCSA-N
• XLogP: 5.02
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	5.02
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)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6177287) is (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21.

What is the InChIKey of (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QJLKROZJKJYIPY-HNENSFHCSA-N. The full InChI is InChI=1S/C22H19BrN2O2S2/c1-2-11-24-17-9-8-15(23)13-16(17)18(20(24)26)19-21(27)25(22(28)29-19)12-10-14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3/b19-18-.

What are the key properties of (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.44 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6177287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).