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

C27H22N2O6S — CID 98344616

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

(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98344616) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98344616
• Molecular Formula: C27H22N2O6S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.12
• IUPAC Name: (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)c(OC)c2)c1
• InChI: InChI=1S/C27H22N2O6S/c1-14-7-9-18-21(11-14)36-27(28-18)29-23(15-8-10-19(30)20(13-15)35-3)22(25(32)26(29)33)24(31)16-5-4-6-17(12-16)34-2/h4-13,23,30-31H,1-3H3/b24-22+/t23-/m0/s1
• InChIKey: WOMSZRDLVHQVBU-AYWGPLOBSA-N
• XLogP: 4.95
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98344616) is (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)c(OC)c2)c1.

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

The InChIKey is WOMSZRDLVHQVBU-AYWGPLOBSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-14-7-9-18-21(11-14)36-27(28-18)29-23(15-8-10-19(30)20(13-15)35-3)22(25(32)26(29)33)24(31)16-5-4-6-17(12-16)34-2/h4-13,23,30-31H,1-3H3/b24-22+/t23-/m0/s1.

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

(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 502.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98344616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).