(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H23ClFN3O4S — CID 108723232

About (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723232) has the molecular formula C28H23ClFN3O4S and a molecular weight of 552.03 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723232
• Molecular Formula: C28H23ClFN3O4S
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.11
• IUPAC Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(F)cc4s3)C2c2ccccn2)ccc1OCC(C)C
• InChI: InChI=1S/C28H23ClFN3O4S/c1-14(2)13-37-21-8-7-16(10-15(21)3)25(34)23-24(19-6-4-5-9-31-19)33(27(36)26(23)35)28-32-20-11-17(29)18(30)12-22(20)38-28/h4-12,14,24,34H,13H2,1-3H3/b25-23+
• InChIKey: BVPOKXHIWCANNB-WJTDDFOZSA-N
• XLogP: 6.45
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	6.45
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-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723232) is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(F)cc4s3)C2c2ccccn2)ccc1OCC(C)C.

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

The InChIKey is BVPOKXHIWCANNB-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23ClFN3O4S/c1-14(2)13-37-21-8-7-16(10-15(21)3)25(34)23-24(19-6-4-5-9-31-19)33(27(36)26(23)35)28-32-20-11-17(29)18(30)12-22(20)38-28/h4-12,14,24,34H,13H2,1-3H3/b25-23+.

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

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 552.03 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).