5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C30H34N2O6S — CID 3518393

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

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3518393) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3518393
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(OCCC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C30H34N2O6S/c1-5-15-37-22-10-7-20(8-11-22)27(33)25-26(32(29(35)28(25)34)30-31-14-17-39-30)21-9-12-23(24(18-21)36-6-2)38-16-13-19(3)4/h7-12,14,17-19,26,33H,5-6,13,15-16H2,1-4H3
• InChIKey: NRIGNSGNQQGJDK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3518393) is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(OCCC(C)C)c(OCC)c2)cc1.

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

The InChIKey is NRIGNSGNQQGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-5-15-37-22-10-7-20(8-11-22)27(33)25-26(32(29(35)28(25)34)30-31-14-17-39-30)21-9-12-23(24(18-21)36-6-2)38-16-13-19(3)4/h7-12,14,17-19,26,33H,5-6,13,15-16H2,1-4H3.

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

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 550.68 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3518393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).