4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C27H19N3O7S — CID 3770274

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3770274) has the molecular formula C27H19N3O7S and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 3770274
• Molecular Formula: C27H19N3O7S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.09
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)OCCO5)C3c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C27H19N3O7S/c1-14-5-7-18-21(11-14)38-27(28-18)29-23(15-3-2-4-17(12-15)30(34)35)22(25(32)26(29)33)24(31)16-6-8-19-20(13-16)37-10-9-36-19/h2-8,11-13,23,31H,9-10H2,1H3
• InChIKey: VCFFQFQDCLUMRH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 132.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	4.91
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 3770274) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)OCCO5)C3c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is VCFFQFQDCLUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7S/c1-14-5-7-18-21(11-14)38-27(28-18)29-23(15-3-2-4-17(12-15)30(34)35)22(25(32)26(29)33)24(31)16-6-8-19-20(13-16)37-10-9-36-19/h2-8,11-13,23,31H,9-10H2,1H3.

What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 529.53 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3770274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).