(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C31H31N3O5S — CID 6296699

About (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 6296699) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6296699
• Molecular Formula: C31H31N3O5S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.20
• IUPAC Name: (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C
• InChI: InChI=1S/C31H31N3O5S/c1-17(2)10-13-39-22-7-6-21(16-23(22)38-5)27-25(28(35)20-8-11-32-12-9-20)29(36)30(37)34(27)31-33-26-19(4)14-18(3)15-24(26)40-31/h6-9,11-12,14-17,27,35H,10,13H2,1-5H3/b28-25+
• InChIKey: ZKBNZLBWONHVDE-AZPGRJICSA-N
• XLogP: 6.37
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.37
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 6296699) is (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C.

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

The InChIKey is ZKBNZLBWONHVDE-AZPGRJICSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-17(2)10-13-39-22-7-6-21(16-23(22)38-5)27-25(28(35)20-8-11-32-12-9-20)29(36)30(37)34(27)31-33-26-19(4)14-18(3)15-24(26)40-31/h6-9,11-12,14-17,27,35H,10,13H2,1-5H3/b28-25+.

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

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 557.67 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6296699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).