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

C25H14ClFN4O3S — CID 108725236

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

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108725236) has the molecular formula C25H14ClFN4O3S and a molecular weight of 504.93 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108725236
• Molecular Formula: C25H14ClFN4O3S
• Molecular Weight: 504.93 g/mol
• Exact Mass: 504.05
• IUPAC Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2ccncc2)/C1=C(\O)c1c[nH]c2ccccc12
• InChI: InChI=1S/C25H14ClFN4O3S/c26-15-9-18-19(10-16(15)27)35-25(30-18)31-21(12-5-7-28-8-6-12)20(23(33)24(31)34)22(32)14-11-29-17-4-2-1-3-13(14)17/h1-11,21,29,32H/b22-20+
• InChIKey: CBTAQGQRDPWSRH-LSDHQDQOSA-N
• XLogP: 5.59
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.93
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108725236) is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2ccncc2)/C1=C(\O)c1c[nH]c2ccccc12.

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

The InChIKey is CBTAQGQRDPWSRH-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H14ClFN4O3S/c26-15-9-18-19(10-16(15)27)35-25(30-18)31-21(12-5-7-28-8-6-12)20(23(33)24(31)34)22(32)14-11-29-17-4-2-1-3-13(14)17/h1-11,21,29,32H/b22-20+.

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

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 504.93 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108725236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).