(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C27H21N3O6S — CID 98324490

About (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98324490) has the molecular formula C27H21N3O6S and a molecular weight of 515.55 g/mol. Its IUPAC name is (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98324490
• Molecular Formula: C27H21N3O6S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.12
• IUPAC Name: (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C27H21N3O6S/c1-3-36-19-11-12-20-21(14-19)37-27(28-20)29-23(17-5-4-6-18(13-17)30(34)35)22(25(32)26(29)33)24(31)16-9-7-15(2)8-10-16/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1
• InChIKey: QARIVOAGAJVOST-AYWGPLOBSA-N
• XLogP: 5.54
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	5.54
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,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 98324490) is (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is QARIVOAGAJVOST-AYWGPLOBSA-N. The full InChI is InChI=1S/C27H21N3O6S/c1-3-36-19-11-12-20-21(14-19)37-27(28-20)29-23(17-5-4-6-18(13-17)30(34)35)22(25(32)26(29)33)24(31)16-9-7-15(2)8-10-16/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1.

What are the key properties of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 515.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98324490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).