(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C31H23N3O4S — CID 6296055

About (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6296055) has the molecular formula C31H23N3O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6296055
• Molecular Formula: C31H23N3O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.14
• IUPAC Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccncc4)C3c3ccc(OCc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C31H23N3O4S/c1-19-7-12-24-25(17-19)39-31(33-24)34-27(26(29(36)30(34)37)28(35)22-13-15-32-16-14-22)21-8-10-23(11-9-21)38-18-20-5-3-2-4-6-20/h2-17,27,35H,18H2,1H3/b28-26+
• InChIKey: WOGPFLUMDPYAHE-BYCLXTJYSA-N
• XLogP: 6.21
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6296055) is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccncc4)C3c3ccc(OCc4ccccc4)cc3)sc2c1.

What is the InChIKey of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is WOGPFLUMDPYAHE-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H23N3O4S/c1-19-7-12-24-25(17-19)39-31(33-24)34-27(26(29(36)30(34)37)28(35)22-13-15-32-16-14-22)21-8-10-23(11-9-21)38-18-20-5-3-2-4-6-20/h2-17,27,35H,18H2,1H3/b28-26+.

What are the key properties of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 533.61 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6296055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).