(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C30H26F2N2O4S — CID 108714745

About (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714745) has the molecular formula C30H26F2N2O4S and a molecular weight of 548.61 g/mol. Its IUPAC name is (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714745
• Molecular Formula: C30H26F2N2O4S
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.16
• IUPAC Name: (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2c2nc3c(F)cc(F)cc3s2)c1
• InChI: InChI=1S/C30H26F2N2O4S/c1-15(2)14-38-22-9-8-19(11-17(22)4)27(35)24-26(18-7-5-6-16(3)10-18)34(29(37)28(24)36)30-33-25-21(32)12-20(31)13-23(25)39-30/h5-13,15,26,35H,14H2,1-4H3/b27-24+
• InChIKey: UTXMLNJWVTUFMT-SOYKGTTHSA-N
• XLogP: 6.85
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714745) is (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2c2nc3c(F)cc(F)cc3s2)c1.

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

The InChIKey is UTXMLNJWVTUFMT-SOYKGTTHSA-N. The full InChI is InChI=1S/C30H26F2N2O4S/c1-15(2)14-38-22-9-8-19(11-17(22)4)27(35)24-26(18-7-5-6-16(3)10-18)34(29(37)28(24)36)30-33-25-21(32)12-20(31)13-23(25)39-30/h5-13,15,26,35H,14H2,1-4H3/b27-24+.

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

(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 548.61 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).