(4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C30H28N2O4S — CID 118729144

About (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 118729144) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 118729144
• Molecular Formula: C30H28N2O4S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.18
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(\O)c4ccccc4)C3c3ccc(C(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C30H28N2O4S/c1-5-36-21-15-16-22-23(17-21)37-29(31-22)32-25(18-11-13-20(14-12-18)30(2,3)4)24(27(34)28(32)35)26(33)19-9-7-6-8-10-19/h6-17,25,33H,5H2,1-4H3/b26-24-
• InChIKey: JFZLRLPUTZHVFQ-LCUIJRPUSA-N
• XLogP: 6.62
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.62
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 (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 118729144) is (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(\O)c4ccccc4)C3c3ccc(C(C)(C)C)cc3)sc2c1.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is JFZLRLPUTZHVFQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-5-36-21-15-16-22-23(17-21)37-29(31-22)32-25(18-11-13-20(14-12-18)30(2,3)4)24(27(34)28(32)35)26(33)19-9-7-6-8-10-19/h6-17,25,33H,5H2,1-4H3/b26-24-.

What are the key properties of (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 512.63 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 118729144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).