11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C31H35N3O5S2 — CID 3757537

About 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 3757537) has the molecular formula C31H35N3O5S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 3757537
• Molecular Formula: C31H35N3O5S2
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.20
• IUPAC Name: 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: Cc1ccccc1NC(=O)CN1C(=O)C(=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2ccccc21
• InChI: InChI=1S/C31H35N3O5S2/c1-21-14-9-11-16-23(21)32-25(35)20-34-24-17-12-10-15-22(24)27(29(34)38)28-30(39)33(31(40)41-28)19-13-7-5-3-2-4-6-8-18-26(36)37/h9-12,14-17H,2-8,13,18-20H2,1H3,(H,32,35)(H,36,37)
• InChIKey: QLPIUQGTQFAVIH-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	6.15
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 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 3757537) is 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is Cc1ccccc1NC(=O)CN1C(=O)C(=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2ccccc21.

What is the InChIKey of 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is QLPIUQGTQFAVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S2/c1-21-14-9-11-16-23(21)32-25(35)20-34-24-17-12-10-15-22(24)27(29(34)38)28-30(39)33(31(40)41-28)19-13-7-5-3-2-4-6-8-18-26(36)37/h9-12,14-17H,2-8,13,18-20H2,1H3,(H,32,35)(H,36,37).

What are the key properties of 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 593.77 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 3757537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).