(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C27H21ClN2O4S — CID 98348156

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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98348156) has the molecular formula C27H21ClN2O4S and a molecular weight of 505.00 g/mol. Its IUPAC name is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98348156
• Molecular Formula: C27H21ClN2O4S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.09
• IUPAC Name: (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3OC)sc2c1
• InChI: InChI=1S/C27H21ClN2O4S/c1-3-15-8-13-19-21(14-15)35-27(29-19)30-23(18-6-4-5-7-20(18)34-2)22(25(32)26(30)33)24(31)16-9-11-17(28)12-10-16/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m1/s1
• InChIKey: YMGNVJSESVDBSH-ZHHPLPSFSA-N
• XLogP: 6.15
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	6.15
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,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 98348156) is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3OC)sc2c1.

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

The InChIKey is YMGNVJSESVDBSH-ZHHPLPSFSA-N. The full InChI is InChI=1S/C27H21ClN2O4S/c1-3-15-8-13-19-21(14-15)35-27(29-19)30-23(18-6-4-5-7-20(18)34-2)22(25(32)26(30)33)24(31)16-9-11-17(28)12-10-16/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m1/s1.

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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 505.00 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98348156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).