5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C28H23FN2O3S — CID 3756185

About 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3756185) has the molecular formula C28H23FN2O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3756185
• Molecular Formula: C28H23FN2O3S
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.14
• IUPAC Name: 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C28H23FN2O3S/c1-28(2,3)18-11-9-16(10-12-18)23-22(24(32)17-7-5-4-6-8-17)25(33)26(34)31(23)27-30-20-14-13-19(29)15-21(20)35-27/h4-15,23,32H,1-3H3
• InChIKey: PXUAHBBIWOIATJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 3756185) is 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is PXUAHBBIWOIATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3S/c1-28(2,3)18-11-9-16(10-12-18)23-22(24(32)17-7-5-4-6-8-17)25(33)26(34)31(23)27-30-20-14-13-19(29)15-21(20)35-27/h4-15,23,32H,1-3H3.

What are the key properties of 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3756185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).