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

C31H30N2O6S — CID 6287784

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

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 6287784) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6287784
• Molecular Formula: C31H30N2O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.18
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2cccc(OCCC(C)C)c2)cc1
• InChI: InChI=1S/C31H30N2O6S/c1-18(2)14-15-39-23-7-5-6-20(16-23)27-26(28(34)19-8-10-21(37-3)11-9-19)29(35)30(36)33(27)31-32-24-13-12-22(38-4)17-25(24)40-31/h5-13,16-18,27,34H,14-15H2,1-4H3/b28-26+
• InChIKey: ILTYZOZXRDURGN-BYCLXTJYSA-N
• XLogP: 6.36
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.36
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)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 6287784) is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2cccc(OCCC(C)C)c2)cc1.

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

The InChIKey is ILTYZOZXRDURGN-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-18(2)14-15-39-23-7-5-6-20(16-23)27-26(28(34)19-8-10-21(37-3)11-9-19)29(35)30(36)33(27)31-32-24-13-12-22(38-4)17-25(24)40-31/h5-13,16-18,27,34H,14-15H2,1-4H3/b28-26+.

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

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 558.66 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6287784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).