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

C26H28N2O4S2 — CID 16630517

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

6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid (PubChem CID 16630517) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
• PubChem CID: 16630517
• Molecular Formula: C26H28N2O4S2
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.15
• IUPAC Name: 6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C26H28N2O4S2/c29-23(27-16-6-2-5-11-24(30)31)10-7-17-28-25(32)22(34-26(28)33)18-19-12-14-21(15-13-19)20-8-3-1-4-9-20/h1,3-4,8-9,12-15,18H,2,5-7,10-11,16-17H2,(H,27,29)(H,30,31)/b22-18-
• InChIKey: VYNASOJXNUVKOR-PYCFMQQDSA-N
• XLogP: 5.10
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	5.10
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-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?

The IUPAC name of 6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid (CID 16630517) is 6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid.

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

The canonical SMILES for 6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S.

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

The InChIKey is VYNASOJXNUVKOR-PYCFMQQDSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c29-23(27-16-6-2-5-11-24(30)31)10-7-17-28-25(32)22(34-26(28)33)18-19-12-14-21(15-13-19)20-8-3-1-4-9-20/h1,3-4,8-9,12-15,18H,2,5-7,10-11,16-17H2,(H,27,29)(H,30,31)/b22-18-.

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

6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid has a molecular weight of 496.65 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid is sourced from PubChem (CID 16630517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).