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

C24H25NO4S2 — CID 19195805

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

6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 19195805) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 19195805
• Molecular Formula: C24H25NO4S2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.12
• IUPAC Name: 6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C24H25NO4S2/c26-22(27)9-5-2-6-15-25-23(28)21(31-24(25)30)17-19-10-12-20(13-11-19)29-16-14-18-7-3-1-4-8-18/h1,3-4,7-8,10-13,17H,2,5-6,9,14-16H2,(H,26,27)/b21-17-
• InChIKey: KNAJCPSAMSZWMO-FXBPSFAMSA-N
• XLogP: 5.15
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 19195805) is 6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)cc2)SC1=S.

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

The InChIKey is KNAJCPSAMSZWMO-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H25NO4S2/c26-22(27)9-5-2-6-15-25-23(28)21(31-24(25)30)17-19-10-12-20(13-11-19)29-16-14-18-7-3-1-4-8-18/h1,3-4,7-8,10-13,17H,2,5-6,9,14-16H2,(H,26,27)/b21-17-.

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

6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 455.60 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 19195805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).