(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C21H12Cl2N4O2S2 — CID 135696917

About (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135696917) has the molecular formula C21H12Cl2N4O2S2 and a molecular weight of 487.39 g/mol. Its IUPAC name is (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135696917
• Molecular Formula: C21H12Cl2N4O2S2
• Molecular Weight: 487.39 g/mol
• Exact Mass: 485.98
• IUPAC Name: (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1
• InChI: InChI=1S/C21H12Cl2N4O2S2/c22-12-4-3-7-15(18(12)23)26-21-27-19(28)16(30-21)10-11-8-9-17(29-11)31-20-24-13-5-1-2-6-14(13)25-20/h1-10H,(H,24,25)(H,26,27,28)/b16-10-
• InChIKey: QNPHKJCQQJZFJG-YBEGLDIGSA-N
• XLogP: 6.51
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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 (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 135696917) is (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1.

What is the InChIKey of (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QNPHKJCQQJZFJG-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H12Cl2N4O2S2/c22-12-4-3-7-15(18(12)23)26-21-27-19(28)16(30-21)10-11-8-9-17(29-11)31-20-24-13-5-1-2-6-14(13)25-20/h1-10H,(H,24,25)(H,26,27,28)/b16-10-.

What are the key properties of (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 487.39 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135696917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).