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

C27H15ClFN3O3S — CID 108723204

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

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723204) has the molecular formula C27H15ClFN3O3S and a molecular weight of 515.95 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)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(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723204
• Molecular Formula: C27H15ClFN3O3S
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.05
• IUPAC Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2ccccn2)/C1=C(\O)c1cccc2ccccc12
• InChI: InChI=1S/C27H15ClFN3O3S/c28-17-12-20-21(13-18(17)29)36-27(31-20)32-23(19-10-3-4-11-30-19)22(25(34)26(32)35)24(33)16-9-5-7-14-6-1-2-8-15(14)16/h1-13,23,33H/b24-22+
• InChIKey: XQRSIMBVFDQKMG-ZNTNEXAZSA-N
• XLogP: 6.26
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	6.26
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-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)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(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723204) is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)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(naphthalen-1-yl)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(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2ccccn2)/C1=C(\O)c1cccc2ccccc12.

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

The InChIKey is XQRSIMBVFDQKMG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H15ClFN3O3S/c28-17-12-20-21(13-18(17)29)36-27(31-20)32-23(19-10-3-4-11-30-19)22(25(34)26(32)35)24(33)16-9-5-7-14-6-1-2-8-15(14)16/h1-13,23,33H/b24-22+.

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

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 515.95 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 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(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).