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

C29H28N2O5S — CID 41003707

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

(5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 41003707) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41003707
• Molecular Formula: C29H28N2O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.17
• IUPAC Name: (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C
• InChI: InChI=1S/C29H28N2O5S/c1-14(2)18-6-8-19(9-7-18)24-23(25(33)20-10-11-22-21(13-20)12-15(3)36-22)26(34)28(35)31(24)29-30-16(4)27(37-29)17(5)32/h6-11,13-15,24,33H,12H2,1-5H3/t15-,24-/m1/s1
• InChIKey: FRAWSLHRNZFFGO-OYLFLEFRSA-N
• XLogP: 5.73
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 41003707) is (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C.

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

The InChIKey is FRAWSLHRNZFFGO-OYLFLEFRSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-14(2)18-6-8-19(9-7-18)24-23(25(33)20-10-11-22-21(13-20)12-15(3)36-22)26(34)28(35)31(24)29-30-16(4)27(37-29)17(5)32/h6-11,13-15,24,33H,12H2,1-5H3/t15-,24-/m1/s1.

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

(5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 516.62 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41003707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).