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

C21H17BrN2O3S2 — CID 3568959

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

5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3568959) has the molecular formula C21H17BrN2O3S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3568959
• Molecular Formula: C21H17BrN2O3S2
• Molecular Weight: 489.42 g/mol
• Exact Mass: 487.99
• IUPAC Name: 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S
• InChI: InChI=1S/C21H17BrN2O3S2/c1-27-10-9-23-20(26)18(29-21(23)28)17-15-11-14(22)7-8-16(15)24(19(17)25)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
• InChIKey: GNPNFRQZZKYMDJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3568959) is 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=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-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GNPNFRQZZKYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S2/c1-27-10-9-23-20(26)18(29-21(23)28)17-15-11-14(22)7-8-16(15)24(19(17)25)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.

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

5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 489.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3568959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).