(4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C33H28N2O6S — CID 98353603

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

(4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98353603) has the molecular formula C33H28N2O6S and a molecular weight of 580.66 g/mol. Its IUPAC name is (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98353603
• Molecular Formula: C33H28N2O6S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.17
• IUPAC Name: (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(OCc3ccccc3)c2)nc1C
• InChI: InChI=1S/C33H28N2O6S/c1-18-14-24-15-23(12-13-26(24)41-18)29(37)27-28(22-10-7-11-25(16-22)40-17-21-8-5-4-6-9-21)35(32(39)30(27)38)33-34-19(2)31(42-33)20(3)36/h4-13,15-16,18,28,37H,14,17H2,1-3H3/b29-27+/t18-,28+/m0/s1
• InChIKey: QXCQUOWGXDSOLV-XTUFCYCQSA-N
• XLogP: 6.18
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
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)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 98353603) is (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(OCc3ccccc3)c2)nc1C.

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

The InChIKey is QXCQUOWGXDSOLV-XTUFCYCQSA-N. The full InChI is InChI=1S/C33H28N2O6S/c1-18-14-24-15-23(12-13-26(24)41-18)29(37)27-28(22-10-7-11-25(16-22)40-17-21-8-5-4-6-9-21)35(32(39)30(27)38)33-34-19(2)31(42-33)20(3)36/h4-13,15-16,18,28,37H,14,17H2,1-3H3/b29-27+/t18-,28+/m0/s1.

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

(4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 580.66 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)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98353603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).