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

C25H20N2O5S — CID 41088074

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

(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 41088074) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is (5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 41088074
• Molecular Formula: C25H20N2O5S
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.11
• IUPAC Name: (5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)cc1C
• InChI: InChI=1S/C25H20N2O5S/c1-13-6-8-16-19(11-13)33-25(26-16)27-21(18-5-4-10-32-18)20(23(29)24(27)30)22(28)15-7-9-17(31-3)14(2)12-15/h4-12,21,28H,1-3H3/t21-/m1/s1
• InChIKey: UNWBDBVTULTHIQ-OAQYLSRUSA-N
• XLogP: 5.14
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	5.14
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 (5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 41088074) is (5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)cc1C.

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

The InChIKey is UNWBDBVTULTHIQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-13-6-8-16-19(11-13)33-25(26-16)27-21(18-5-4-10-32-18)20(23(29)24(27)30)22(28)15-7-9-17(31-3)14(2)12-15/h4-12,21,28H,1-3H3/t21-/m1/s1.

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

(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 460.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41088074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).