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

C21H19BrN2O3S2 — CID 3720567

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

5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3720567) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3720567
• Molecular Formula: C21H19BrN2O3S2
• Molecular Weight: 491.43 g/mol
• Exact Mass: 490.00
• IUPAC Name: 5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)C(=C2SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C21H19BrN2O3S2/c1-2-3-4-9-23-16-8-7-13(22)11-15(16)17(19(23)25)18-20(26)24(21(28)29-18)12-14-6-5-10-27-14/h5-8,10-11H,2-4,9,12H2,1H3
• InChIKey: LFLKJXGYIMQYEW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 53.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.43
LogP ≤ 5	5.35
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': '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 5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3720567) is 5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=C2SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21.

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

The InChIKey is LFLKJXGYIMQYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-2-3-4-9-23-16-8-7-13(22)11-15(16)17(19(23)25)18-20(26)24(21(28)29-18)12-14-6-5-10-27-14/h5-8,10-11H,2-4,9,12H2,1H3.

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

5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.43 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3720567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).