(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C29H25FN2O5S — CID 108698239

About (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698239) has the molecular formula C29H25FN2O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698239
• Molecular Formula: C29H25FN2O5S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.15
• IUPAC Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C29H25FN2O5S/c1-16(2)15-37-21-11-6-18(7-12-21)26(33)24-25(17-4-9-20(36-3)10-5-17)32(28(35)27(24)34)29-31-22-13-8-19(30)14-23(22)38-29/h4-14,16,25,33H,15H2,1-3H3/b26-24+
• InChIKey: TUVCXSHQNPECDJ-SHHOIMCASA-N
• XLogP: 6.11
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698239) is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is TUVCXSHQNPECDJ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25FN2O5S/c1-16(2)15-37-21-11-6-18(7-12-21)26(33)24-25(17-4-9-20(36-3)10-5-17)32(28(35)27(24)34)29-31-22-13-8-19(30)14-23(22)38-29/h4-14,16,25,33H,15H2,1-3H3/b26-24+.

What are the key properties of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 532.59 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).