(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione

C31H27N3O7S2 — CID 98375210

About (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione

(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 98375210) has the molecular formula C31H27N3O7S2 and a molecular weight of 617.71 g/mol. Its IUPAC name is (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 98375210
• Molecular Formula: C31H27N3O7S2
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.13
• IUPAC Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H27N3O7S2/c1-18-5-7-20(8-6-18)27(35)25-26(19-9-11-21(12-10-19)31(2,3)4)33(29(37)28(25)36)30-32-17-24(42-30)43(40,41)23-15-13-22(14-16-23)34(38)39/h5-17,26,35H,1-4H3/b27-25+/t26-/m0/s1
• InChIKey: QZMXZKSYYRESPX-CZNAVJSXSA-N
• XLogP: 6.12
• TPSA: 147.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione (CID 98375210) is (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is QZMXZKSYYRESPX-CZNAVJSXSA-N. The full InChI is InChI=1S/C31H27N3O7S2/c1-18-5-7-20(8-6-18)27(35)25-26(19-9-11-21(12-10-19)31(2,3)4)33(29(37)28(25)36)30-32-17-24(42-30)43(40,41)23-15-13-22(14-16-23)34(38)39/h5-17,26,35H,1-4H3/b27-25+/t26-/m0/s1.

What are the key properties of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione?

(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 617.71 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98375210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).