(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H21FN2O5S — CID 108698242

About (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698242) has the molecular formula C27H21FN2O5S and a molecular weight of 504.54 g/mol. Its IUPAC name is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698242
• Molecular Formula: C27H21FN2O5S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.12
• IUPAC Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(C)ccc3OC)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C27H21FN2O5S/c1-14-4-11-20(35-3)18(12-14)24(31)22-23(15-5-8-17(34-2)9-6-15)30(26(33)25(22)32)27-29-19-10-7-16(28)13-21(19)36-27/h4-13,23,31H,1-3H3/b24-22+
• InChIKey: IPMVUCGDJOJQDC-ZNTNEXAZSA-N
• XLogP: 5.39
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	5.39
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-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698242) is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(C)ccc3OC)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is IPMVUCGDJOJQDC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21FN2O5S/c1-14-4-11-20(35-3)18(12-14)24(31)22-23(15-5-8-17(34-2)9-6-15)30(26(33)25(22)32)27-29-19-10-7-16(28)13-21(19)36-27/h4-13,23,31H,1-3H3/b24-22+.

What are the key properties of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 504.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).