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

C36H29FN2O6S — CID 99668140

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

(4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 99668140) has the molecular formula C36H29FN2O6S and a molecular weight of 636.70 g/mol. Its IUPAC name is (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 99668140
• Molecular Formula: C36H29FN2O6S
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.17
• IUPAC Name: (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H29FN2O6S/c1-3-43-29-17-22(9-14-28(29)44-19-21-7-5-4-6-8-21)32-31(33(40)23-10-13-27-24(16-23)15-20(2)45-27)34(41)35(42)39(32)36-38-26-12-11-25(37)18-30(26)46-36/h4-14,16-18,20,32,40H,3,15,19H2,1-2H3/b33-31+/t20-,32+/m0/s1
• InChIKey: GSOBFAFMGBUVGA-XRDGOKTRSA-N
• XLogP: 7.36
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	7.36
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-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 99668140) is (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1OCc1ccccc1.

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

The InChIKey is GSOBFAFMGBUVGA-XRDGOKTRSA-N. The full InChI is InChI=1S/C36H29FN2O6S/c1-3-43-29-17-22(9-14-28(29)44-19-21-7-5-4-6-8-21)32-31(33(40)23-10-13-27-24(16-23)15-20(2)45-27)34(41)35(42)39(32)36-38-26-12-11-25(37)18-30(26)46-36/h4-14,16-18,20,32,40H,3,15,19H2,1-2H3/b33-31+/t20-,32+/m0/s1.

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

(4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 636.70 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 99668140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).