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

C29H23N3O7S — CID 98197355

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

(5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98197355) has the molecular formula C29H23N3O7S and a molecular weight of 557.58 g/mol. Its IUPAC name is (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98197355
• Molecular Formula: C29H23N3O7S
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.13
• IUPAC Name: (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C29H23N3O7S/c1-3-38-20-9-10-21-23(14-20)40-29(30-21)31-25(16-4-7-19(8-5-16)32(36)37)24(27(34)28(31)35)26(33)17-6-11-22-18(13-17)12-15(2)39-22/h4-11,13-15,25,33H,3,12H2,1-2H3/t15-,25+/m1/s1
• InChIKey: HZBMRQDECDMLNG-BZQUYTCOSA-N
• XLogP: 5.55
• TPSA: 132.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	5.55
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98197355) is (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1.

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

The InChIKey is HZBMRQDECDMLNG-BZQUYTCOSA-N. The full InChI is InChI=1S/C29H23N3O7S/c1-3-38-20-9-10-21-23(14-20)40-29(30-21)31-25(16-4-7-19(8-5-16)32(36)37)24(27(34)28(31)35)26(33)17-6-11-22-18(13-17)12-15(2)39-22/h4-11,13-15,25,33H,3,12H2,1-2H3/t15-,25+/m1/s1.

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

(5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 557.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98197355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).