(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C27H24N2O5S2 — CID 108722599

About (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722599) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722599
• Molecular Formula: C27H24N2O5S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.11
• IUPAC Name: (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(C)C)cc4s3)C2c2cccs2)cc1OC
• InChI: InChI=1S/C27H24N2O5S2/c1-14(2)15-7-9-17-21(13-15)36-27(28-17)29-23(20-6-5-11-35-20)22(25(31)26(29)32)24(30)16-8-10-18(33-3)19(12-16)34-4/h5-14,23,30H,1-4H3/b24-22+
• InChIKey: HEHNSSDXFRMZEH-ZNTNEXAZSA-N
• XLogP: 6.12
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.12
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)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722599) is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(C)C)cc4s3)C2c2cccs2)cc1OC.

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

The InChIKey is HEHNSSDXFRMZEH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-14(2)15-7-9-17-21(13-15)36-27(28-17)29-23(20-6-5-11-35-20)22(25(31)26(29)32)24(30)16-8-10-18(33-3)19(12-16)34-4/h5-14,23,30H,1-4H3/b24-22+.

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

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 520.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).