1-(6-chloro-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

C34H33ClN2O6S — CID 4979096

About 1-(6-chloro-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

1-(6-chloro-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 4979096) has the molecular formula C34H33ClN2O6S and a molecular weight of 633.17 g/mol. Its IUPAC name is 1-(6-chloro-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: 1-(6-chloro-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: 4979096
• Molecular Formula: C34H33ClN2O6S
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.17
• IUPAC Name: 1-(6-chloro-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(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H33ClN2O6S/c1-5-41-27-16-20(6-11-26(27)42-13-12-18(2)3)30-29(31(38)21-7-10-25-22(15-21)14-19(4)43-25)32(39)33(40)37(30)34-36-24-9-8-23(35)17-28(24)44-34/h6-11,15-19,30,38H,5,12-14H2,1-4H3
• InChIKey: JDKJQRWSMZONRS-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	7.72
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 1-(6-chloro-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 1-(6-chloro-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 4979096) is 1-(6-chloro-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 1-(6-chloro-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 1-(6-chloro-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(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCCC(C)C.

What is the InChIKey of 1-(6-chloro-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 JDKJQRWSMZONRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O6S/c1-5-41-27-16-20(6-11-26(27)42-13-12-18(2)3)30-29(31(38)21-7-10-25-22(15-21)14-19(4)43-25)32(39)33(40)37(30)34-36-24-9-8-23(35)17-28(24)44-34/h6-11,15-19,30,38H,5,12-14H2,1-4H3.

What are the key properties of 1-(6-chloro-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?

1-(6-chloro-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 633.17 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-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 4979096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).