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

C28H23ClN2O4S — CID 98322452

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

(4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 98322452) has the molecular formula C28H23ClN2O4S and a molecular weight of 519.02 g/mol. Its IUPAC name is (4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 98322452
• Molecular Formula: C28H23ClN2O4S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.11
• IUPAC Name: (4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H23ClN2O4S/c1-4-35-20-11-7-18(8-12-20)25(32)22-24(17-5-9-19(29)10-6-17)31(27(34)26(22)33)28-30-23-16(3)13-15(2)14-21(23)36-28/h5-14,24,32H,4H2,1-3H3/b25-22+/t24-/m0/s1
• InChIKey: ZOFDVIFIUIWMMJ-UVDRRRQGSA-N
• XLogP: 6.59
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	6.59
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,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 98322452) is (4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1.

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

The InChIKey is ZOFDVIFIUIWMMJ-UVDRRRQGSA-N. The full InChI is InChI=1S/C28H23ClN2O4S/c1-4-35-20-11-7-18(8-12-20)25(32)22-24(17-5-9-19(29)10-6-17)31(27(34)26(22)33)28-30-23-16(3)13-15(2)14-21(23)36-28/h5-14,24,32H,4H2,1-3H3/b25-22+/t24-/m0/s1.

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

(4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 519.02 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98322452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).