1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C29H22FN5O3S2 — CID 5269857

About 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 5269857) has the molecular formula C29H22FN5O3S2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5269857
• Molecular Formula: C29H22FN5O3S2
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.11
• IUPAC Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C29H22FN5O3S2/c1-16-6-10-19(11-7-16)24-22(25(36)23-17(2)31-21-5-3-4-14-34(21)23)26(37)27(38)35(24)28-32-33-29(40-28)39-15-18-8-12-20(30)13-9-18/h3-14,24,36H,15H2,1-2H3
• InChIKey: HXNOMWQPFGBVAG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 5269857) is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1.

What is the InChIKey of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is HXNOMWQPFGBVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O3S2/c1-16-6-10-19(11-7-16)24-22(25(36)23-17(2)31-21-5-3-4-14-34(21)23)26(37)27(38)35(24)28-32-33-29(40-28)39-15-18-8-12-20(30)13-9-18/h3-14,24,36H,15H2,1-2H3.

What are the key properties of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 571.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5269857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).