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

C32H30N2O7S — CID 98381636

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

(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98381636) has the molecular formula C32H30N2O7S and a molecular weight of 586.67 g/mol. Its IUPAC name is (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98381636
• Molecular Formula: C32H30N2O7S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.18
• IUPAC Name: (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-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(OCC)c(OC)c3)sc2c1
• InChI: InChI=1S/C32H30N2O7S/c1-5-39-21-9-10-22-26(16-21)42-32(33-22)34-28(18-7-12-24(40-6-2)25(15-18)38-4)27(30(36)31(34)37)29(35)19-8-11-23-20(14-19)13-17(3)41-23/h7-12,14-17,28,35H,5-6,13H2,1-4H3/b29-27+/t17-,28+/m1/s1
• InChIKey: BWVTXOGCSXPRPL-JDSQIOQSSA-N
• XLogP: 6.05
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	6.05
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,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98381636) is (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-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(OCC)c(OC)c3)sc2c1.

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

The InChIKey is BWVTXOGCSXPRPL-JDSQIOQSSA-N. The full InChI is InChI=1S/C32H30N2O7S/c1-5-39-21-9-10-22-26(16-21)42-32(33-22)34-28(18-7-12-24(40-6-2)25(15-18)38-4)27(30(36)31(34)37)29(35)19-8-11-23-20(14-19)13-17(3)41-23/h7-12,14-17,28,35H,5-6,13H2,1-4H3/b29-27+/t17-,28+/m1/s1.

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

(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 586.67 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98381636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).