3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H21BrN2O2S2 — CID 4669350

About 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4669350) has the molecular formula C23H21BrN2O2S2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4669350
• Molecular Formula: C23H21BrN2O2S2
• Molecular Weight: 501.47 g/mol
• Exact Mass: 500.02
• IUPAC Name: 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)C(=C2SC(=S)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C23H21BrN2O2S2/c1-2-3-7-12-25-18-11-10-16(24)13-17(18)19(21(25)27)20-22(28)26(23(29)30-20)14-15-8-5-4-6-9-15/h4-6,8-11,13H,2-3,7,12,14H2,1H3
• InChIKey: XLWRZKMJKYEQQC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	5.76
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': 'Aliphatic_long_chain', '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 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4669350) is 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=C2SC(=S)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21.

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

The InChIKey is XLWRZKMJKYEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S2/c1-2-3-7-12-25-18-11-10-16(24)13-17(18)19(21(25)27)20-22(28)26(23(29)30-20)14-15-8-5-4-6-9-15/h4-6,8-11,13H,2-3,7,12,14H2,1H3.

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

3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 501.47 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4669350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).