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

C27H37BrN2O2S2 — CID 3850101

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

5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3850101) has the molecular formula C27H37BrN2O2S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3850101
• Molecular Formula: C27H37BrN2O2S2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 564.15
• IUPAC Name: 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCCCCN1C(=O)C(=C2C(=O)N(CCCC)c3ccc(Br)cc32)SC1=S
• InChI: InChI=1S/C27H37BrN2O2S2/c1-3-5-7-8-9-10-11-12-13-14-18-30-26(32)24(34-27(30)33)23-21-19-20(28)15-16-22(21)29(25(23)31)17-6-4-2/h15-16,19H,3-14,17-18H2,1-2H3
• InChIKey: PHUBSDQJZVMGDP-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	8.09
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 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3850101) is 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCCCN1C(=O)C(=C2C(=O)N(CCCC)c3ccc(Br)cc32)SC1=S.

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

The InChIKey is PHUBSDQJZVMGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O2S2/c1-3-5-7-8-9-10-11-12-13-14-18-30-26(32)24(34-27(30)33)23-21-19-20(28)15-16-22(21)29(25(23)31)17-6-4-2/h15-16,19H,3-14,17-18H2,1-2H3.

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

5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 565.64 g/mol, XLogP of 8.09, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3850101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).