(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C28H23ClN2O6S — CID 6119590

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 6119590) has the molecular formula C28H23ClN2O6S and a molecular weight of 551.02 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 6119590
• Molecular Formula: C28H23ClN2O6S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.10
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H23ClN2O6S/c1-4-37-18-9-5-15(6-10-18)25(32)23-24(16-7-12-20(35-2)21(13-16)36-3)31(27(34)26(23)33)28-30-19-11-8-17(29)14-22(19)38-28/h5-14,24,32H,4H2,1-3H3/b25-23+
• InChIKey: XFFDMDIBAJIEJQ-WJTDDFOZSA-N
• XLogP: 5.99
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 6119590) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is XFFDMDIBAJIEJQ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23ClN2O6S/c1-4-37-18-9-5-15(6-10-18)25(32)23-24(16-7-12-20(35-2)21(13-16)36-3)31(27(34)26(23)33)28-30-19-11-8-17(29)14-22(19)38-28/h5-14,24,32H,4H2,1-3H3/b25-23+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 551.02 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6119590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).