5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C28H31N3O6S — CID 3249498

About 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3249498) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3249498
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C28H31N3O6S/c1-6-36-22-15-19(9-12-21(22)37-14-13-16(2)3)24-23(25(32)18-7-10-20(35-5)11-8-18)26(33)27(34)31(24)28-30-29-17(4)38-28/h7-12,15-16,24,32H,6,13-14H2,1-5H3
• InChIKey: QQBZKFXYTUBHSA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	5.31
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 3249498) is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)ccc1OCCC(C)C.

What is the InChIKey of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is QQBZKFXYTUBHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-6-36-22-15-19(9-12-21(22)37-14-13-16(2)3)24-23(25(32)18-7-10-20(35-5)11-8-18)26(33)27(34)31(24)28-30-29-17(4)38-28/h7-12,15-16,24,32H,6,13-14H2,1-5H3.

What are the key properties of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 537.64 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3249498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).