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

C28H21Cl2FN2O4S — CID 5209606

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

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5209606) has the molecular formula C28H21Cl2FN2O4S and a molecular weight of 571.46 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 5209606
• Molecular Formula: C28H21Cl2FN2O4S
• Molecular Weight: 571.46 g/mol
• Exact Mass: 570.06
• IUPAC Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C28H21Cl2FN2O4S/c1-2-3-11-37-18-6-4-5-16(12-18)25(34)23-24(15-7-9-19(29)20(30)13-15)33(27(36)26(23)35)28-32-21-10-8-17(31)14-22(21)38-28/h4-10,12-14,24,34H,2-3,11H2,1H3
• InChIKey: KZUNZRWOELEFSL-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

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

The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 5209606) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is KZUNZRWOELEFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2FN2O4S/c1-2-3-11-37-18-6-4-5-16(12-18)25(34)23-24(15-7-9-19(29)20(30)13-15)33(27(36)26(23)35)28-32-21-10-8-17(31)14-22(21)38-28/h4-10,12-14,24,34H,2-3,11H2,1H3.

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

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 571.46 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5209606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).