5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19BrN2O2S2 — CID 3867409

About 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3867409) has the molecular formula C22H19BrN2O2S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3867409
• Molecular Formula: C22H19BrN2O2S2
• Molecular Weight: 487.44 g/mol
• Exact Mass: 486.01
• IUPAC Name: 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(C)N1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S
• InChI: InChI=1S/C22H19BrN2O2S2/c1-3-13(2)25-21(27)19(29-22(25)28)18-16-11-15(23)9-10-17(16)24(20(18)26)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
• InChIKey: RRLBWFUHFHMWBN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	5.37
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 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3867409) is 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S.

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

The InChIKey is RRLBWFUHFHMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S2/c1-3-13(2)25-21(27)19(29-22(25)28)18-16-11-15(23)9-10-17(16)24(20(18)26)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3.

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

5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.44 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3867409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).