(5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H23BrN2O2S2 — CID 6156830

About (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6156830) has the molecular formula C20H23BrN2O2S2 and a molecular weight of 467.45 g/mol. Its IUPAC name is (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6156830
• Molecular Formula: C20H23BrN2O2S2
• Molecular Weight: 467.45 g/mol
• Exact Mass: 466.04
• IUPAC Name: (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCC)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C20H23BrN2O2S2/c1-3-5-6-7-11-22-15-9-8-13(21)12-14(15)16(18(22)24)17-19(25)23(10-4-2)20(26)27-17/h8-9,12H,3-7,10-11H2,1-2H3/b17-16-
• InChIKey: XLGDIBLRIHFLMQ-MSUUIHNZSA-N
• XLogP: 5.36
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.45
LogP ≤ 5	5.36
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 (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6156830) is (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCC)C2=O)c2cc(Br)ccc21.

What is the InChIKey of (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XLGDIBLRIHFLMQ-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H23BrN2O2S2/c1-3-5-6-7-11-22-15-9-8-13(21)12-14(15)16(18(22)24)17-19(25)23(10-4-2)20(26)27-17/h8-9,12H,3-7,10-11H2,1-2H3/b17-16-.

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

(5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 467.45 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6156830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).