(4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C32H32N2O4S — CID 98320971

About (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 98320971) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 98320971
• Molecular Formula: C32H32N2O4S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.21
• IUPAC Name: (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H32N2O4S/c1-7-38-23-14-10-21(11-15-23)28(35)25-27(20-8-12-22(13-9-20)32(4,5)6)34(30(37)29(25)36)31-33-26-19(3)16-18(2)17-24(26)39-31/h8-17,27,35H,7H2,1-6H3/b28-25+/t27-/m1/s1
• InChIKey: HBGXJAWSYCVSOE-RXDXAXPSSA-N
• XLogP: 7.24
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	7.24
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)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 98320971) is (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is HBGXJAWSYCVSOE-RXDXAXPSSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-7-38-23-14-10-21(11-15-23)28(35)25-27(20-8-12-22(13-9-20)32(4,5)6)34(30(37)29(25)36)31-33-26-19(3)16-18(2)17-24(26)39-31/h8-17,27,35H,7H2,1-6H3/b28-25+/t27-/m1/s1.

What are the key properties of (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 540.69 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98320971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).