(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C36H38N2O6S — CID 6239215

About (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6239215) has the molecular formula C36H38N2O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6239215
• Molecular Formula: C36H38N2O6S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.25
• IUPAC Name: (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C
• InChI: InChI=1S/C36H38N2O6S/c1-7-42-28-18-23(8-11-27(28)43-13-12-19(2)3)32-30(33(39)24-9-10-26-25(17-24)16-22(6)44-26)34(40)35(41)38(32)36-37-31-21(5)14-20(4)15-29(31)45-36/h8-11,14-15,17-19,22,32,39H,7,12-13,16H2,1-6H3/b33-30+
• InChIKey: AYNPCPBFCQURER-KKYHWDRJSA-N
• XLogP: 7.69
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	7.69
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)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 6239215) is (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C.

What is the InChIKey of (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is AYNPCPBFCQURER-KKYHWDRJSA-N. The full InChI is InChI=1S/C36H38N2O6S/c1-7-42-28-18-23(8-11-27(28)43-13-12-19(2)3)32-30(33(39)24-9-10-26-25(17-24)16-22(6)44-26)34(40)35(41)38(32)36-37-31-21(5)14-20(4)15-29(31)45-36/h8-11,14-15,17-19,22,32,39H,7,12-13,16H2,1-6H3/b33-30+.

What are the key properties of (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 626.78 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6239215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).