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

C31H28N2O7S — CID 98382176

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

(4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98382176) has the molecular formula C31H28N2O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98382176
• Molecular Formula: C31H28N2O7S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.16
• IUPAC Name: (4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C31H28N2O7S/c1-5-39-20-8-9-21-25(15-20)41-31(32-21)33-27(17-6-11-23(37-3)24(14-17)38-4)26(29(35)30(33)36)28(34)18-7-10-22-19(13-18)12-16(2)40-22/h6-11,13-16,27,34H,5,12H2,1-4H3/b28-26+/t16-,27-/m1/s1
• InChIKey: CQPSKRMPVMJZKL-BGLRTBKGSA-N
• XLogP: 5.66
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98382176) is (4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1.

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

The InChIKey is CQPSKRMPVMJZKL-BGLRTBKGSA-N. The full InChI is InChI=1S/C31H28N2O7S/c1-5-39-20-8-9-21-25(15-20)41-31(32-21)33-27(17-6-11-23(37-3)24(14-17)38-4)26(29(35)30(33)36)28(34)18-7-10-22-19(13-18)12-16(2)40-22/h6-11,13-16,27,34H,5,12H2,1-4H3/b28-26+/t16-,27-/m1/s1.

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

(4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 572.64 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98382176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).