2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C32H48N2O3S2 — CID 59464788

About 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59464788) has the molecular formula C32H48N2O3S2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59464788
• Molecular Formula: C32H48N2O3S2
• Molecular Weight: 572.88 g/mol
• Exact Mass: 572.31
• IUPAC Name: 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCCCCCCCCCCCCCN1CCc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc21
• InChI: InChI=1S/C32H48N2O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-22-20-27-23-26(18-19-28(27)33)24-29-31(37)34(25-30(35)36)32(38)39-29/h18-19,23-24H,2-17,20-22,25H2,1H3,(H,35,36)/b29-24-
• InChIKey: KMPOWGGDRQRBQC-OLFWJLLRSA-N
• XLogP: 8.60
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 59464788) is 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCCCCCCCCCCCN1CCc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc21.

What is the InChIKey of 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is KMPOWGGDRQRBQC-OLFWJLLRSA-N. The full InChI is InChI=1S/C32H48N2O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-22-20-27-23-26(18-19-28(27)33)24-29-31(37)34(25-30(35)36)32(38)39-29/h18-19,23-24H,2-17,20-22,25H2,1H3,(H,35,36)/b29-24-.

What are the key properties of 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 572.88 g/mol, XLogP of 8.60, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59464788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).