6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C22H20N2O3S3 — CID 72748436

About 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 72748436) has the molecular formula C22H20N2O3S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 72748436
• Molecular Formula: C22H20N2O3S3
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.06
• IUPAC Name: 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C(=Cc2cc(-c3ccc4[nH]ccc4c3)cs2)SC1=S
• InChI: InChI=1S/C22H20N2O3S3/c25-20(26)4-2-1-3-9-24-21(27)19(30-22(24)28)12-17-11-16(13-29-17)14-5-6-18-15(10-14)7-8-23-18/h5-8,10-13,23H,1-4,9H2,(H,25,26)
• InChIKey: UZCUWYHBHBTEMV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 72748436) is 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(=Cc2cc(-c3ccc4[nH]ccc4c3)cs2)SC1=S.

What is the InChIKey of 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is UZCUWYHBHBTEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S3/c25-20(26)4-2-1-3-9-24-21(27)19(30-22(24)28)12-17-11-16(13-29-17)14-5-6-18-15(10-14)7-8-23-18/h5-8,10-13,23H,1-4,9H2,(H,25,26).

What are the key properties of 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 456.61 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 72748436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).