(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H14Cl2FN3O4S — CID 108724588

About (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724588) has the molecular formula C24H14Cl2FN3O4S and a molecular weight of 530.36 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724588
• Molecular Formula: C24H14Cl2FN3O4S
• Molecular Weight: 530.36 g/mol
• Exact Mass: 529.01
• IUPAC Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(F)cc4s3)C2c2cccnc2)cc1Cl
• InChI: InChI=1S/C24H14Cl2FN3O4S/c1-34-17-5-4-11(7-14(17)26)21(31)19-20(12-3-2-6-28-10-12)30(23(33)22(19)32)24-29-16-8-13(25)15(27)9-18(16)35-24/h2-10,20,31H,1H3/b21-19+
• InChIKey: ACDFZIJFFLZWAR-XUTLUUPISA-N
• XLogP: 5.77
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.36
LogP ≤ 5	5.77
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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724588) is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(F)cc4s3)C2c2cccnc2)cc1Cl.

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

The InChIKey is ACDFZIJFFLZWAR-XUTLUUPISA-N. The full InChI is InChI=1S/C24H14Cl2FN3O4S/c1-34-17-5-4-11(7-14(17)26)21(31)19-20(12-3-2-6-28-10-12)30(23(33)22(19)32)24-29-16-8-13(25)15(27)9-18(16)35-24/h2-10,20,31H,1H3/b21-19+.

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

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 530.36 g/mol, XLogP of 5.77, 4 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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).