(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C27H23N3O3S — CID 108719846

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

(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108719846) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108719846
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C27H23N3O3S/c1-27(2,3)18-10-8-16(9-11-18)22-21(23(31)17-12-14-28-15-13-17)24(32)25(33)30(22)26-29-19-6-4-5-7-20(19)34-26/h4-15,22,31H,1-3H3/b23-21+
• InChIKey: FUTKCLNGGIMNSH-XTQSDGFTSA-N
• XLogP: 5.62
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.62
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-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 108719846) is (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3ccccc3s2)cc1.

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

The InChIKey is FUTKCLNGGIMNSH-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-27(2,3)18-10-8-16(9-11-18)22-21(23(31)17-12-14-28-15-13-17)24(32)25(33)30(22)26-29-19-6-4-5-7-20(19)34-26/h4-15,22,31H,1-3H3/b23-21+.

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

(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 469.57 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).