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

C27H18ClN3O6S — CID 98338497

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-(4-nitrophenyl)pyrrolidine-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-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98338497) has the molecular formula C27H18ClN3O6S and a molecular weight of 547.98 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-(4-nitrophenyl)pyrrolidine-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-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98338497
• Molecular Formula: C27H18ClN3O6S
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.06
• 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-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1
• InChI: InChI=1S/C27H18ClN3O6S/c1-13-10-16-11-15(4-9-20(16)37-13)24(32)22-23(14-2-6-18(7-3-14)31(35)36)30(26(34)25(22)33)27-29-19-8-5-17(28)12-21(19)38-27/h2-9,11-13,23,32H,10H2,1H3/b24-22+/t13-,23-/m1/s1
• InChIKey: ZMAUQISYADBSRA-YMCWBSDSSA-N
• XLogP: 5.81
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	5.81
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenyl)pyrrolidine-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-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98338497) 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-(4-nitrophenyl)pyrrolidine-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-(4-nitrophenyl)pyrrolidine-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-(4-nitrophenyl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3ccc([N+](=O)[O-])cc3)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-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is ZMAUQISYADBSRA-YMCWBSDSSA-N. The full InChI is InChI=1S/C27H18ClN3O6S/c1-13-10-16-11-15(4-9-20(16)37-13)24(32)22-23(14-2-6-18(7-3-14)31(35)36)30(26(34)25(22)33)27-29-19-8-5-17(28)12-21(19)38-27/h2-9,11-13,23,32H,10H2,1H3/b24-22+/t13-,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-(4-nitrophenyl)pyrrolidine-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-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 547.98 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98338497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).