(4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C23H13ClFN3O3S — CID 58286083

About (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 58286083) has the molecular formula C23H13ClFN3O3S and a molecular weight of 465.89 g/mol. Its IUPAC name is (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 58286083
• Molecular Formula: C23H13ClFN3O3S
• Molecular Weight: 465.89 g/mol
• Exact Mass: 465.04
• IUPAC Name: (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3c(Cl)cccc3s2)C(c2ccccc2F)/C1=C(\O)c1cccnc1
• InChI: InChI=1S/C23H13ClFN3O3S/c24-14-7-3-9-16-18(14)27-23(32-16)28-19(13-6-1-2-8-15(13)25)17(21(30)22(28)31)20(29)12-5-4-10-26-11-12/h1-11,19,29H/b20-17+
• InChIKey: GINWVXUVNSBNNP-LVZFUZTISA-N
• XLogP: 5.11
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.89
LogP ≤ 5	5.11
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)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 58286083) is (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3c(Cl)cccc3s2)C(c2ccccc2F)/C1=C(\O)c1cccnc1.

What is the InChIKey of (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is GINWVXUVNSBNNP-LVZFUZTISA-N. The full InChI is InChI=1S/C23H13ClFN3O3S/c24-14-7-3-9-16-18(14)27-23(32-16)28-19(13-6-1-2-8-15(13)25)17(21(30)22(28)31)20(29)12-5-4-10-26-11-12/h1-11,19,29H/b20-17+.

What are the key properties of (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 465.89 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-chloro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 58286083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).