sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one

C28H21FN3NaO3S — CID 173142408

About sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one

sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 173142408) has the molecular formula C28H21FN3NaO3S and a molecular weight of 521.55 g/mol. Its IUPAC name is sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 173142408
• Molecular Formula: C28H21FN3NaO3S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.12
• IUPAC Name: sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CC(=O)O.O=C1N/C(=N/c2cc[c-]c(F)c2)S/C1=C/c1ccc(-c2ccc(-n3cccc3)cc2)cc1.[Na+]
• InChI: InChI=1S/C26H17FN3OS.C2H4O2.Na/c27-21-4-3-5-22(17-21)28-26-29-25(31)24(32-26)16-18-6-8-19(9-7-18)20-10-12-23(13-11-20)30-14-1-2-15-30;1-2(3)4;/h1-3,5-17H,(H,28,29,31);1H3,(H,3,4);/q-1;;+1/b24-16+
• InChIKey: AGSLGFBTIYZOPW-OAITZSNASA-N
• XLogP: 3.07
• TPSA: 83.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 173142408) is sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one is CC(=O)O.O=C1N/C(=N/c2cc[c-]c(F)c2)S/C1=C/c1ccc(-c2ccc(-n3cccc3)cc2)cc1.[Na+].

What is the InChIKey of sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is AGSLGFBTIYZOPW-OAITZSNASA-N. The full InChI is InChI=1S/C26H17FN3OS.C2H4O2.Na/c27-21-4-3-5-22(17-21)28-26-29-25(31)24(32-26)16-18-6-8-19(9-7-18)20-10-12-23(13-11-20)30-14-1-2-15-30;1-2(3)4;/h1-3,5-17H,(H,28,29,31);1H3,(H,3,4);/q-1;;+1/b24-16+;;.

What are the key properties of sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one?

sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 521.55 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 173142408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).