(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C₂₄H₁₆ClN₃O₂S — CID 155569623

About (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155569623) has the molecular formula C₂₄H₁₆ClN₃O₂S and a molecular weight of 445.93 g/mol. Its IUPAC name is (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 155569623
• Molecular Formula: C₂₄H₁₆ClN₃O₂S
• Molecular Weight: 445.93 g/mol
• Exact Mass: 445.07
• IUPAC Name: (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2ccc(-c3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)S1
• InChI: InChI=1S/C24H16ClN3O2S/c25-18-11-7-16(8-12-18)14-28-20-4-2-1-3-19(20)26-22(28)17-9-5-15(6-10-17)13-21-23(29)27-24(30)31-21/h1-13H,14H2,(H,27,29,30)/b21-13-
• InChIKey: LRBVOQKEZQPBGV-BKUYFWCQSA-N
• XLogP: 5.73
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.93
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155569623) is (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(-c3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)S1.

What is the InChIKey of (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is LRBVOQKEZQPBGV-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16ClN3O2S/c25-18-11-7-16(8-12-18)14-28-20-4-2-1-3-19(20)26-22(28)17-9-5-15(6-10-17)13-21-23(29)27-24(30)31-21/h1-13H,14H2,(H,27,29,30)/b21-13-.

What are the key properties of (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.93 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155569623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155569623 — identifiers, structure, computed properties (public domain)

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