4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C30H27N3O7S — CID 5259125

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 5259125) has the molecular formula C30H27N3O7S and a molecular weight of 573.63 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 5259125
• Molecular Formula: C30H27N3O7S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.16
• IUPAC Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C30H27N3O7S/c1-3-5-15-40-21-8-6-7-19(16-21)27(34)25-26(18-9-11-20(12-10-18)33(37)38)32(29(36)28(25)35)30-31-23-14-13-22(39-4-2)17-24(23)41-30/h6-14,16-17,26,34H,3-5,15H2,1-2H3
• InChIKey: ZMBMNFJLFWYMAU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 132.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	6.41
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': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 5259125) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is ZMBMNFJLFWYMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O7S/c1-3-5-15-40-21-8-6-7-19(16-21)27(34)25-26(18-9-11-20(12-10-18)33(37)38)32(29(36)28(25)35)30-31-23-14-13-22(39-4-2)17-24(23)41-30/h6-14,16-17,26,34H,3-5,15H2,1-2H3.

What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 573.63 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5259125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).