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

C28H23ClN2O5S — CID 108700077

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108700077) has the molecular formula C28H23ClN2O5S and a molecular weight of 535.02 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108700077
• Molecular Formula: C28H23ClN2O5S
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.10
• IUPAC Name: (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2cccc(OC)c2)ccc1Cl
• InChI: InChI=1S/C28H23ClN2O5S/c1-4-36-21-14-17(9-10-19(21)29)25(32)23-24(16-6-5-7-18(13-16)35-3)31(27(34)26(23)33)28-30-20-11-8-15(2)12-22(20)37-28/h5-14,24,32H,4H2,1-3H3/b25-23+
• InChIKey: WUARHFBMUAEVCX-WJTDDFOZSA-N
• XLogP: 6.29
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	6.29
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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 108700077) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2cccc(OC)c2)ccc1Cl.

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

The InChIKey is WUARHFBMUAEVCX-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23ClN2O5S/c1-4-36-21-14-17(9-10-19(21)29)25(32)23-24(16-6-5-7-18(13-16)35-3)31(27(34)26(23)33)28-30-20-11-8-15(2)12-22(20)37-28/h5-14,24,32H,4H2,1-3H3/b25-23+.

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 535.02 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).