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

C27H19ClN2O4S — CID 98363007

About (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 98363007) has the molecular formula C27H19ClN2O4S and a molecular weight of 502.98 g/mol. Its IUPAC name is (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 98363007
• Molecular Formula: C27H19ClN2O4S
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.08
• IUPAC Name: (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3ccccc3)ccc2O1
• InChI: InChI=1S/C27H19ClN2O4S/c1-14-11-17-12-16(7-10-20(17)34-14)24(31)22-23(15-5-3-2-4-6-15)30(26(33)25(22)32)27-29-19-9-8-18(28)13-21(19)35-27/h2-10,12-14,23,31H,11H2,1H3/b24-22+/t14-,23-/m1/s1
• InChIKey: VMZQADAWYFPICE-CHDCXXRXSA-N
• XLogP: 5.90
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	5.90
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 (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione (CID 98363007) is (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3ccccc3)ccc2O1.

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

The InChIKey is VMZQADAWYFPICE-CHDCXXRXSA-N. The full InChI is InChI=1S/C27H19ClN2O4S/c1-14-11-17-12-16(7-10-20(17)34-14)24(31)22-23(15-5-3-2-4-6-15)30(26(33)25(22)32)27-29-19-9-8-18(28)13-21(19)35-27/h2-10,12-14,23,31H,11H2,1H3/b24-22+/t14-,23-/m1/s1.

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

(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 502.98 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98363007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).