(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H21Cl2N3O3S — CID 108723558

About (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723558) has the molecular formula C27H21Cl2N3O3S and a molecular weight of 538.46 g/mol. Its IUPAC name is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723558
• Molecular Formula: C27H21Cl2N3O3S
• Molecular Weight: 538.46 g/mol
• Exact Mass: 537.07
• IUPAC Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)c(Cl)c4)C3c3ccccn3)sc2c1
• InChI: InChI=1S/C27H21Cl2N3O3S/c1-27(2,3)15-8-10-18-20(13-15)36-26(31-18)32-22(19-6-4-5-11-30-19)21(24(34)25(32)35)23(33)14-7-9-16(28)17(29)12-14/h4-13,22,33H,1-3H3/b23-21+
• InChIKey: KQBVAKJMSQQRKE-XTQSDGFTSA-N
• XLogP: 6.92
• 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	538.46
LogP ≤ 5	6.92
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-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723558) is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CC(C)(C)c1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)c(Cl)c4)C3c3ccccn3)sc2c1.

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

The InChIKey is KQBVAKJMSQQRKE-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H21Cl2N3O3S/c1-27(2,3)15-8-10-18-20(13-15)36-26(31-18)32-22(19-6-4-5-11-30-19)21(24(34)25(32)35)23(33)14-7-9-16(28)17(29)12-14/h4-13,22,33H,1-3H3/b23-21+.

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

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 538.46 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).