6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid

C23H30N2O5S2 — CID 16631110

About 6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid

6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid (PubChem CID 16631110) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
• PubChem CID: 16631110
• Molecular Formula: C23H30N2O5S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.16
• IUPAC Name: 6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NCCCCCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C23H30N2O5S2/c1-30-18-12-10-17(11-13-18)16-19-22(29)25(23(31)32-19)15-7-3-4-8-20(26)24-14-6-2-5-9-21(27)28/h10-13,16H,2-9,14-15H2,1H3,(H,24,26)(H,27,28)/b19-16-
• InChIKey: HZEFUKNEEAAQPN-MNDPQUGUSA-N
• XLogP: 4.22
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.22
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-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid?

The IUPAC name of 6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid (CID 16631110) is 6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid.

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

The canonical SMILES for 6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid is COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NCCCCCC(=O)O)C2=O)cc1.

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

The InChIKey is HZEFUKNEEAAQPN-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-30-18-12-10-17(11-13-18)16-19-22(29)25(23(31)32-19)15-7-3-4-8-20(26)24-14-6-2-5-9-21(27)28/h10-13,16H,2-9,14-15H2,1H3,(H,24,26)(H,27,28)/b19-16-.

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

6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid has a molecular weight of 478.64 g/mol, XLogP of 4.22, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid is sourced from PubChem (CID 16631110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).