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

C31H27FN2O6S — CID 98339385

About (4E,5R)-5-(3,4-diethoxyphenyl)-1-(6-fluoro-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-diethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98339385) has the molecular formula C31H27FN2O6S and a molecular weight of 574.63 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-diethoxyphenyl)-1-(6-fluoro-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-diethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98339385
• Molecular Formula: C31H27FN2O6S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.16
• IUPAC Name: (4E,5R)-5-(3,4-diethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OCC
• InChI: InChI=1S/C31H27FN2O6S/c1-4-38-23-11-6-17(14-24(23)39-5-2)27-26(28(35)18-7-10-22-19(13-18)12-16(3)40-22)29(36)30(37)34(27)31-33-21-9-8-20(32)15-25(21)41-31/h6-11,13-16,27,35H,4-5,12H2,1-3H3/b28-26+/t16-,27-/m1/s1
• InChIKey: AVHYVSJRHSXRKN-BGLRTBKGSA-N
• XLogP: 6.18
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	6.18
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 (4E,5R)-5-(3,4-diethoxyphenyl)-1-(6-fluoro-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-diethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98339385) is (4E,5R)-5-(3,4-diethoxyphenyl)-1-(6-fluoro-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-diethoxyphenyl)-1-(6-fluoro-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-diethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OCC.

What is the InChIKey of (4E,5R)-5-(3,4-diethoxyphenyl)-1-(6-fluoro-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 AVHYVSJRHSXRKN-BGLRTBKGSA-N. The full InChI is InChI=1S/C31H27FN2O6S/c1-4-38-23-11-6-17(14-24(23)39-5-2)27-26(28(35)18-7-10-22-19(13-18)12-16(3)40-22)29(36)30(37)34(27)31-33-21-9-8-20(32)15-25(21)41-31/h6-11,13-16,27,35H,4-5,12H2,1-3H3/b28-26+/t16-,27-/m1/s1.

What are the key properties of (4E,5R)-5-(3,4-diethoxyphenyl)-1-(6-fluoro-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-diethoxyphenyl)-1-(6-fluoro-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 574.63 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3,4-diethoxyphenyl)-1-(6-fluoro-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 98339385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).