1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione

C22H18F2N4O3S — CID 41116420

About 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione

1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 41116420) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
• PubChem CID: 41116420
• Molecular Formula: C22H18F2N4O3S
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.11
• IUPAC Name: 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
• SMILES: O=C(c1cccc(N2C(=O)CCC2=O)c1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
• InChI: InChI=1S/C22H18F2N4O3S/c23-14-11-16(24)20-17(12-14)32-22(25-20)27-8-6-26(7-9-27)21(31)13-2-1-3-15(10-13)28-18(29)4-5-19(28)30/h1-3,10-12H,4-9H2
• InChIKey: YZOAAJBYSHNDGU-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione (CID 41116420) is 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione is O=C(c1cccc(N2C(=O)CCC2=O)c1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1.

What is the InChIKey of 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?

The InChIKey is YZOAAJBYSHNDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c23-14-11-16(24)20-17(12-14)32-22(25-20)27-8-6-26(7-9-27)21(31)13-2-1-3-15(10-13)28-18(29)4-5-19(28)30/h1-3,10-12H,4-9H2.

What are the key properties of 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?

1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 456.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 41116420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).