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

C31H30N2O4S — CID 98349825

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

(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98349825) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98349825
• Molecular Formula: C31H30N2O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.19
• IUPAC Name: (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C31H30N2O4S/c1-5-19-7-16-24-25(17-19)38-31(32-24)33-27(21-10-8-20(9-11-21)18(3)4)26(29(35)30(33)36)28(34)22-12-14-23(15-13-22)37-6-2/h7-18,27,34H,5-6H2,1-4H3/b28-26+/t27-/m0/s1
• InChIKey: BBYFYJCAKZJUCJ-ONQGDUAMSA-N
• XLogP: 7.01
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	7.01
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)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98349825) is (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is BBYFYJCAKZJUCJ-ONQGDUAMSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-5-19-7-16-24-25(17-19)38-31(32-24)33-27(21-10-8-20(9-11-21)18(3)4)26(29(35)30(33)36)28(34)22-12-14-23(15-13-22)37-6-2/h7-18,27,34H,5-6H2,1-4H3/b28-26+/t27-/m0/s1.

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

(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 526.66 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98349825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).