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

C34H27FN4O5S2 — CID 5261257

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

5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5261257) has the molecular formula C34H27FN4O5S2 and a molecular weight of 654.75 g/mol. Its IUPAC name is 5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5261257
• Molecular Formula: C34H27FN4O5S2
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.14
• IUPAC Name: 5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H27FN4O5S2/c1-2-43-27-18-24(10-13-26(27)44-19-21-6-4-3-5-7-21)29-28(30(40)23-14-16-36-17-15-23)31(41)32(42)39(29)33-37-38-34(46-33)45-20-22-8-11-25(35)12-9-22/h3-18,29,40H,2,19-20H2,1H3
• InChIKey: XXJAMSKJIHVJKT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 5261257) is 5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1.

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

The InChIKey is XXJAMSKJIHVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN4O5S2/c1-2-43-27-18-24(10-13-26(27)44-19-21-6-4-3-5-7-21)29-28(30(40)23-14-16-36-17-15-23)31(41)32(42)39(29)33-37-38-34(46-33)45-20-22-8-11-25(35)12-9-22/h3-18,29,40H,2,19-20H2,1H3.

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

5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 654.75 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5261257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).