1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C23H13ClFN3O3S — CID 3478842

About 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3478842) has the molecular formula C23H13ClFN3O3S and a molecular weight of 465.89 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3478842
• Molecular Formula: C23H13ClFN3O3S
• Molecular Weight: 465.89 g/mol
• Exact Mass: 465.04
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)C(c2ccc(F)cc2)C1=C(O)c1ccncc1
• InChI: InChI=1S/C23H13ClFN3O3S/c24-14-3-6-16-17(11-14)32-23(27-16)28-19(12-1-4-15(25)5-2-12)18(21(30)22(28)31)20(29)13-7-9-26-10-8-13/h1-11,19,29H
• InChIKey: YWVJKTNPLBCPHR-UHFFFAOYSA-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 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 3478842) is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)C(c2ccc(F)cc2)C1=C(O)c1ccncc1.

What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

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

What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-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 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3478842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).