(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H17BrN2O2S2 — CID 2060201

About (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2060201) has the molecular formula C17H17BrN2O2S2 and a molecular weight of 425.37 g/mol. Its IUPAC name is (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2060201
• Molecular Formula: C17H17BrN2O2S2
• Molecular Weight: 425.37 g/mol
• Exact Mass: 423.99
• IUPAC Name: (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C2/SC(=S)N(CC)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C17H17BrN2O2S2/c1-3-5-8-20-12-7-6-10(18)9-11(12)13(15(20)21)14-16(22)19(4-2)17(23)24-14/h6-7,9H,3-5,8H2,1-2H3/b14-13+
• InChIKey: DOJUGMZFPZXFGT-BUHFOSPRSA-N
• XLogP: 4.19
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.37
LogP ≤ 5	4.19
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)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2060201) is (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/SC(=S)N(CC)C2=O)c2cc(Br)ccc21.

What is the InChIKey of (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DOJUGMZFPZXFGT-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H17BrN2O2S2/c1-3-5-8-20-12-7-6-10(18)9-11(12)13(15(20)21)14-16(22)19(4-2)17(23)24-14/h6-7,9H,3-5,8H2,1-2H3/b14-13+.

What are the key properties of (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 425.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2060201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).