(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

C36H32N2O4S — CID 108719876

About (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108719876) has the molecular formula C36H32N2O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108719876
• Molecular Formula: C36H32N2O4S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.21
• IUPAC Name: (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H32N2O4S/c1-22-20-25(16-19-28(22)42-21-23-10-6-5-7-11-23)32(39)30-31(24-14-17-26(18-15-24)36(2,3)4)38(34(41)33(30)40)35-37-27-12-8-9-13-29(27)43-35/h5-20,31,39H,21H2,1-4H3/b32-30+
• InChIKey: NWSZYNRWPIQJTO-NHQGMKOOSA-N
• XLogP: 8.11
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	8.11
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)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108719876) is (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1.

What is the InChIKey of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is NWSZYNRWPIQJTO-NHQGMKOOSA-N. The full InChI is InChI=1S/C36H32N2O4S/c1-22-20-25(16-19-28(22)42-21-23-10-6-5-7-11-23)32(39)30-31(24-14-17-26(18-15-24)36(2,3)4)38(34(41)33(30)40)35-37-27-12-8-9-13-29(27)43-35/h5-20,31,39H,21H2,1-4H3/b32-30+.

What are the key properties of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 588.73 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).