(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C30H27FN2O4S — CID 6171200

About (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 6171200) has the molecular formula C30H27FN2O4S and a molecular weight of 530.62 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6171200
• Molecular Formula: C30H27FN2O4S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.17
• IUPAC Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccc(OCCC(C)C)c3)sc2c1
• InChI: InChI=1S/C30H27FN2O4S/c1-17(2)13-14-37-22-6-4-5-20(16-22)26-25(27(34)19-8-10-21(31)11-9-19)28(35)29(36)33(26)30-32-23-12-7-18(3)15-24(23)38-30/h4-12,15-17,26,34H,13-14H2,1-3H3/b27-25+
• InChIKey: FCVNHGUXFKIVBP-IMVLJIQESA-N
• XLogP: 6.80
• 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	530.62
LogP ≤ 5	6.80
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 6171200) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccc(OCCC(C)C)c3)sc2c1.

What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is FCVNHGUXFKIVBP-IMVLJIQESA-N. The full InChI is InChI=1S/C30H27FN2O4S/c1-17(2)13-14-37-22-6-4-5-20(16-22)26-25(27(34)19-8-10-21(31)11-9-19)28(35)29(36)33(26)30-32-23-12-7-18(3)15-24(23)38-30/h4-12,15-17,26,34H,13-14H2,1-3H3/b27-25+.

What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 530.62 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6171200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).