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

C36H30FN3O6S2 — CID 6294565

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

(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6294565) has the molecular formula C36H30FN3O6S2 and a molecular weight of 683.78 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6294565
• Molecular Formula: C36H30FN3O6S2
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.16
• IUPAC Name: (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H30FN3O6S2/c1-3-45-29-19-24(15-18-28(29)46-20-22-9-5-4-6-10-22)31-30(32(41)23-13-16-26(44-2)17-14-23)33(42)34(43)40(31)35-38-39-36(48-35)47-21-25-11-7-8-12-27(25)37/h4-19,31,41H,3,20-21H2,1-2H3/b32-30+
• InChIKey: HRFJHCWNTIGIGS-NHQGMKOOSA-N
• XLogP: 7.58
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	7.58
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 (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6294565) is (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCc1ccccc1.

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

The InChIKey is HRFJHCWNTIGIGS-NHQGMKOOSA-N. The full InChI is InChI=1S/C36H30FN3O6S2/c1-3-45-29-19-24(15-18-28(29)46-20-22-9-5-4-6-10-22)31-30(32(41)23-13-16-26(44-2)17-14-23)33(42)34(43)40(31)35-38-39-36(48-35)47-21-25-11-7-8-12-27(25)37/h4-19,31,41H,3,20-21H2,1-2H3/b32-30+.

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

(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 683.78 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6294565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).