(4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C32H29ClN2O6S — CID 6231112

About (4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6231112) has the molecular formula C32H29ClN2O6S and a molecular weight of 605.11 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6231112
• Molecular Formula: C32H29ClN2O6S
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.14
• IUPAC Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OC
• InChI: InChI=1S/C32H29ClN2O6S/c1-4-5-12-40-24-11-6-18(15-25(24)39-3)28-27(29(36)19-7-10-23-20(14-19)13-17(2)41-23)30(37)31(38)35(28)32-34-22-9-8-21(33)16-26(22)42-32/h6-11,14-17,28,36H,4-5,12-13H2,1-3H3/b29-27+
• InChIKey: MZFYZOQAINNGNC-ORIPQNMZSA-N
• XLogP: 7.09
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	7.09
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': 'Aliphatic_long_chain', '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)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 6231112) is (4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OC.

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

The InChIKey is MZFYZOQAINNGNC-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H29ClN2O6S/c1-4-5-12-40-24-11-6-18(15-25(24)39-3)28-27(29(36)19-7-10-23-20(14-19)13-17(2)41-23)30(37)31(38)35(28)32-34-22-9-8-21(33)16-26(22)42-32/h6-11,14-17,28,36H,4-5,12-13H2,1-3H3/b29-27+.

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

(4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 605.11 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-methoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6231112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).