(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C25H14Cl2F2N2O5S — CID 108709235

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709235) has the molecular formula C25H14Cl2F2N2O5S and a molecular weight of 563.37 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709235
• Molecular Formula: C25H14Cl2F2N2O5S
• Molecular Weight: 563.37 g/mol
• Exact Mass: 562.00
• IUPAC Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4s3)C2c2ccc(O)cc2)cc1Cl
• InChI: InChI=1S/C25H14Cl2F2N2O5S/c1-36-23-13(26)6-11(7-14(23)27)21(33)19-20(10-2-4-12(32)5-3-10)31(24(35)22(19)34)25-30-17-8-15(28)16(29)9-18(17)37-25/h2-9,20,32-33H,1H3/b21-19+
• InChIKey: ZSPHUFBAXVVWJK-XUTLUUPISA-N
• XLogP: 6.22
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.37
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
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 (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709235) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4s3)C2c2ccc(O)cc2)cc1Cl.

What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ZSPHUFBAXVVWJK-XUTLUUPISA-N. The full InChI is InChI=1S/C25H14Cl2F2N2O5S/c1-36-23-13(26)6-11(7-14(23)27)21(33)19-20(10-2-4-12(32)5-3-10)31(24(35)22(19)34)25-30-17-8-15(28)16(29)9-18(17)37-25/h2-9,20,32-33H,1H3/b21-19+.

What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 563.37 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).