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

C24H18N2O6S — CID 3414559

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

5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3414559) has the molecular formula C24H18N2O6S and a molecular weight of 462.48 g/mol. Its IUPAC name is 5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3414559
• Molecular Formula: C24H18N2O6S
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.09
• IUPAC Name: 5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccco2)cc1
• InChI: InChI=1S/C24H18N2O6S/c1-30-14-7-5-13(6-8-14)21(27)19-20(17-4-3-11-32-17)26(23(29)22(19)28)24-25-16-10-9-15(31-2)12-18(16)33-24/h3-12,20,27H,1-2H3
• InChIKey: QRSMYHJLXLMAIK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	4.53
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 5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3414559) is 5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccco2)cc1.

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

The InChIKey is QRSMYHJLXLMAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6S/c1-30-14-7-5-13(6-8-14)21(27)19-20(17-4-3-11-32-17)26(23(29)22(19)28)24-25-16-10-9-15(31-2)12-18(16)33-24/h3-12,20,27H,1-2H3.

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

5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 462.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3414559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).