(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C33H32N2O8S — CID 98379814

About (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 98379814) has the molecular formula C33H32N2O8S and a molecular weight of 616.69 g/mol. Its IUPAC name is (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 98379814
• Molecular Formula: C33H32N2O8S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.19
• IUPAC Name: (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OCCC(C)C)c(OC)c3)sc2c1
• InChI: InChI=1S/C33H32N2O8S/c1-18(2)11-12-41-23-9-5-19(15-25(23)40-4)29-28(30(36)20-6-10-24-26(16-20)43-14-13-42-24)31(37)32(38)35(29)33-34-22-8-7-21(39-3)17-27(22)44-33/h5-10,15-18,29,36H,11-14H2,1-4H3/b30-28+/t29-/m0/s1
• InChIKey: RIECCSSGYSHMBL-MIOXIQPJSA-N
• XLogP: 6.14
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	6.14
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'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 98379814) is (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OCCC(C)C)c(OC)c3)sc2c1.

What is the InChIKey of (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is RIECCSSGYSHMBL-MIOXIQPJSA-N. The full InChI is InChI=1S/C33H32N2O8S/c1-18(2)11-12-41-23-9-5-19(15-25(23)40-4)29-28(30(36)20-6-10-24-26(16-20)43-14-13-42-24)31(37)32(38)35(29)33-34-22-8-7-21(39-3)17-27(22)44-33/h5-10,15-18,29,36H,11-14H2,1-4H3/b30-28+/t29-/m0/s1.

What are the key properties of (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 616.69 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98379814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).