(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione

C37H29N3O5S2 — CID 147739917

About (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 147739917) has the molecular formula C37H29N3O5S2 and a molecular weight of 659.79 g/mol. Its IUPAC name is (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 147739917
• Molecular Formula: C37H29N3O5S2
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.15
• IUPAC Name: (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione
• SMILES: C#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCCC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O
• InChI: InChI=1S/C37H29N3O5S2/c1-2-3-22-40-35(43)32(46-37(40)44)24-28-20-21-33(45-28)47-36-38-29-13-7-8-14-30(29)39(36)23-10-9-15-31(41)25-16-18-27(19-17-25)34(42)26-11-5-4-6-12-26/h1,4-8,11-14,16-21,24H,3,9-10,15,22-23H2/b32-24-
• InChIKey: HACKIJOTFFOMCY-TZHWMEPESA-N
• XLogP: 8.12
• TPSA: 102.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione (CID 147739917) is (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione is C#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCCC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O.

What is the InChIKey of (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione?

The InChIKey is HACKIJOTFFOMCY-TZHWMEPESA-N. The full InChI is InChI=1S/C37H29N3O5S2/c1-2-3-22-40-35(43)32(46-37(40)44)24-28-20-21-33(45-28)47-36-38-29-13-7-8-14-30(29)39(36)23-10-9-15-31(41)25-16-18-27(19-17-25)34(42)26-11-5-4-6-12-26/h1,4-8,11-14,16-21,24H,3,9-10,15,22-23H2/b32-24-.

What are the key properties of (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 659.79 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 147739917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).