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

C28H23ClN2O5S — CID 98378561

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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98378561) has the molecular formula C28H23ClN2O5S and a molecular weight of 535.02 g/mol. Its IUPAC name is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98378561
• Molecular Formula: C28H23ClN2O5S
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.10
• IUPAC Name: (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1OC
• InChI: InChI=1S/C28H23ClN2O5S/c1-14-12-15(2)22-20(13-14)37-28(30-22)31-23(18-6-5-7-19(35-3)26(18)36-4)21(25(33)27(31)34)24(32)16-8-10-17(29)11-9-16/h5-13,23,32H,1-4H3/b24-21+/t23-/m1/s1
• InChIKey: CWMBCHQJCCEBNU-COUQNMRISA-N
• XLogP: 6.21
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98378561) is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1OC.

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

The InChIKey is CWMBCHQJCCEBNU-COUQNMRISA-N. The full InChI is InChI=1S/C28H23ClN2O5S/c1-14-12-15(2)22-20(13-14)37-28(30-22)31-23(18-6-5-7-19(35-3)26(18)36-4)21(25(33)27(31)34)24(32)16-8-10-17(29)11-9-16/h5-13,23,32H,1-4H3/b24-21+/t23-/m1/s1.

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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 535.02 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98378561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).