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

C26H21ClN2O4S2 — CID 108722578

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

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722578) has the molecular formula C26H21ClN2O4S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722578
• Molecular Formula: C26H21ClN2O4S2
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.06
• IUPAC Name: (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(C)C)cc4s3)C2c2cccs2)ccc1Cl
• InChI: InChI=1S/C26H21ClN2O4S2/c1-13(2)14-7-9-17-20(12-14)35-26(28-17)29-22(19-5-4-10-34-19)21(24(31)25(29)32)23(30)15-6-8-16(27)18(11-15)33-3/h4-13,22,30H,1-3H3/b23-21+
• InChIKey: HXGMREICVSLZTN-XTQSDGFTSA-N
• XLogP: 6.77
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	6.77
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-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722578) is (4E)-4-[(4-chloro-3-methoxyphenyl)-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-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(C)C)cc4s3)C2c2cccs2)ccc1Cl.

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

The InChIKey is HXGMREICVSLZTN-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21ClN2O4S2/c1-13(2)14-7-9-17-20(12-14)35-26(28-17)29-22(19-5-4-10-34-19)21(24(31)25(29)32)23(30)15-6-8-16(27)18(11-15)33-3/h4-13,22,30H,1-3H3/b23-21+.

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

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 525.05 g/mol, XLogP of 6.77, 5 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-methoxyphenyl)-hydroxymethylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).