(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C30H28N2O4S — CID 98353218

About (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98353218) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98353218
• Molecular Formula: C30H28N2O4S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.18
• IUPAC Name: (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C
• InChI: InChI=1S/C30H28N2O4S/c1-16(2)19-7-9-20(10-8-19)26-25(27(33)21-11-13-23(36-5)18(4)15-21)28(34)29(35)32(26)30-31-22-12-6-17(3)14-24(22)37-30/h6-16,26,33H,1-5H3/b27-25+/t26-/m1/s1
• InChIKey: DRBJGZSBPVAZOA-CJJGVWJISA-N
• XLogP: 6.67
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.67
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,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98353218) is (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C.

What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is DRBJGZSBPVAZOA-CJJGVWJISA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-16(2)19-7-9-20(10-8-19)26-25(27(33)21-11-13-23(36-5)18(4)15-21)28(34)29(35)32(26)30-31-22-12-6-17(3)14-24(22)37-30/h6-16,26,33H,1-5H3/b27-25+/t26-/m1/s1.

What are the key properties of (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.63 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98353218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).