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

C23H16Cl2N2O4S — CID 41073636

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

(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 41073636) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is (5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 41073636
• Molecular Formula: C23H16Cl2N2O4S
• Molecular Weight: 487.36 g/mol
• Exact Mass: 486.02
• IUPAC Name: (5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1
• InChI: InChI=1S/C23H16Cl2N2O4S/c1-11-8-14-9-13(3-5-17(14)31-11)20(28)18-19(12-2-4-15(24)16(25)10-12)27(22(30)21(18)29)23-26-6-7-32-23/h2-7,9-11,19,28H,8H2,1H3/t11-,19-/m1/s1
• InChIKey: UTHNNXRLJCRVLR-NSPYISDASA-N
• XLogP: 5.40
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 41073636) is (5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1.

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

The InChIKey is UTHNNXRLJCRVLR-NSPYISDASA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c1-11-8-14-9-13(3-5-17(14)31-11)20(28)18-19(12-2-4-15(24)16(25)10-12)27(22(30)21(18)29)23-26-6-7-32-23/h2-7,9-11,19,28H,8H2,1H3/t11-,19-/m1/s1.

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

(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 487.36 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41073636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).