1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione

C28H19N3O4S2 — CID 163532213

About 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione

1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione (PubChem CID 163532213) has the molecular formula C28H19N3O4S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
• PubChem CID: 163532213
• Molecular Formula: C28H19N3O4S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.08
• IUPAC Name: 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
• SMILES: O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)CC(Sc4nc5ccccc5s4)C3=O)cc2)cc1
• InChI: InChI=1S/C28H19N3O4S2/c32-24-13-14-25(33)30(24)19-9-5-17(6-10-19)15-18-7-11-20(12-8-18)31-26(34)16-23(27(31)35)37-28-29-21-3-1-2-4-22(21)36-28/h1-14,23H,15-16H2
• InChIKey: DTYAGOHQUGHDPF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 87.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione (CID 163532213) is 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)CC(Sc4nc5ccccc5s4)C3=O)cc2)cc1.

What is the InChIKey of 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?

The InChIKey is DTYAGOHQUGHDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4S2/c32-24-13-14-25(33)30(24)19-9-5-17(6-10-19)15-18-7-11-20(12-8-18)31-26(34)16-23(27(31)35)37-28-29-21-3-1-2-4-22(21)36-28/h1-14,23H,15-16H2.

What are the key properties of 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?

1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 525.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 163532213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).