6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C27H27N3O5S2 — CID 3741883

About 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 3741883) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 3741883
• Molecular Formula: C27H27N3O5S2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.14
• IUPAC Name: 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: Cc1ccc(C)c(NC(=O)CN2C(=O)C(=C3SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)c1
• InChI: InChI=1S/C27H27N3O5S2/c1-16-11-12-17(2)19(14-16)28-21(31)15-30-20-9-6-5-8-18(20)23(25(30)34)24-26(35)29(27(36)37-24)13-7-3-4-10-22(32)33/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,28,31)(H,32,33)
• InChIKey: COJUQNRKNIBAQQ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 3741883) is 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1ccc(C)c(NC(=O)CN2C(=O)C(=C3SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)c1.

What is the InChIKey of 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is COJUQNRKNIBAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-16-11-12-17(2)19(14-16)28-21(31)15-30-20-9-6-5-8-18(20)23(25(30)34)24-26(35)29(27(36)37-24)13-7-3-4-10-22(32)33/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,28,31)(H,32,33).

What are the key properties of 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 537.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 3741883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).