6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C27H27N3O5S2 — CID 44786026

About 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 44786026) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 44786026
• Molecular Formula: C27H27N3O5S2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.14
• IUPAC Name: 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C2\C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C27H27N3O5S2/c31-21(28-15-14-18-9-3-1-4-10-18)17-30-20-12-7-6-11-19(20)23(25(30)34)24-26(35)29(27(36)37-24)16-8-2-5-13-22(32)33/h1,3-4,6-7,9-12H,2,5,8,13-17H2,(H,28,31)(H,32,33)/b24-23+
• InChIKey: PGDXPMFFUKYBHF-WCWDXBQESA-N
• XLogP: 3.61
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.61
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-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 44786026) is 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C2\C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S.

What is the InChIKey of 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is PGDXPMFFUKYBHF-WCWDXBQESA-N. The full InChI is InChI=1S/C27H27N3O5S2/c31-21(28-15-14-18-9-3-1-4-10-18)17-30-20-12-7-6-11-19(20)23(25(30)34)24-26(35)29(27(36)37-24)16-8-2-5-13-22(32)33/h1,3-4,6-7,9-12H,2,5,8,13-17H2,(H,28,31)(H,32,33)/b24-23+.

What are the key properties of 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 537.66 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 44786026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).