1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C25H17ClN2O4S — CID 73217286

About 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 73217286) has the molecular formula C25H17ClN2O4S and a molecular weight of 476.94 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 73217286
• Molecular Formula: C25H17ClN2O4S
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.06
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)c1
• InChI: InChI=1S/C25H17ClN2O4S/c1-32-17-6-4-5-15(13-17)21-20(22(29)14-9-11-16(26)12-10-14)23(30)24(31)28(21)25-27-18-7-2-3-8-19(18)33-25/h2-13,21,29H,1H3
• InChIKey: RHNJJHFNAPQYRP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	5.58
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 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 73217286) is 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)c1.

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

The InChIKey is RHNJJHFNAPQYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4S/c1-32-17-6-4-5-15(13-17)21-20(22(29)14-9-11-16(26)12-10-14)23(30)24(31)28(21)25-27-18-7-2-3-8-19(18)33-25/h2-13,21,29H,1H3.

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

1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 476.94 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73217286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).