(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C28H23ClN2O3S — CID 108715060

About (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108715060) has the molecular formula C28H23ClN2O3S and a molecular weight of 503.02 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108715060
• Molecular Formula: C28H23ClN2O3S
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.11
• IUPAC Name: (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)c1
• InChI: InChI=1S/C28H23ClN2O3S/c1-15(2)17-10-11-21-22(14-17)35-28(30-21)31-24(18-7-4-6-16(3)12-18)23(26(33)27(31)34)25(32)19-8-5-9-20(29)13-19/h4-15,24,32H,1-3H3/b25-23+
• InChIKey: SLERJVQBWLEQAW-WJTDDFOZSA-N
• XLogP: 7.01
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	7.01
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 (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 108715060) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)c1.

What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is SLERJVQBWLEQAW-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23ClN2O3S/c1-15(2)17-10-11-21-22(14-17)35-28(30-21)31-24(18-7-4-6-16(3)12-18)23(26(33)27(31)34)25(32)19-8-5-9-20(29)13-19/h4-15,24,32H,1-3H3/b25-23+.

What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 503.02 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).