2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid

C21H18N2O4S2 — CID 16629888

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

2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid (PubChem CID 16629888) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
• PubChem CID: 16629888
• Molecular Formula: C21H18N2O4S2
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.07
• IUPAC Name: 2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
• SMILES: O=C(O)CNC(=O)CCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C21H18N2O4S2/c24-18(22-13-19(25)26)10-11-23-20(27)17(29-21(23)28)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,22,24)(H,25,26)/b17-12-
• InChIKey: RSGHSHICLKAVQX-ATVHPVEESA-N
• XLogP: 3.15
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	3.15
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid?

The IUPAC name of 2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid (CID 16629888) is 2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid.

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

The canonical SMILES for 2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid is O=C(O)CNC(=O)CCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S.

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

The InChIKey is RSGHSHICLKAVQX-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18N2O4S2/c24-18(22-13-19(25)26)10-11-23-20(27)17(29-21(23)28)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,22,24)(H,25,26)/b17-12-.

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

2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid has a molecular weight of 426.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid is sourced from PubChem (CID 16629888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).