4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide

C27H22BrN3O4S2 — CID 23772788

About 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide

4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 23772788) has the molecular formula C27H22BrN3O4S2 and a molecular weight of 596.53 g/mol. Its IUPAC name is 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 23772788
• Molecular Formula: C27H22BrN3O4S2
• Molecular Weight: 596.53 g/mol
• Exact Mass: 595.02
• IUPAC Name: 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide
• SMILES: C=CCN(C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C27H22BrN3O4S2/c1-3-14-30(37(34,35)21-11-7-19(28)8-12-21)23-16-25(32)31(27(23)33)20-9-5-18(6-10-20)26-29-22-13-4-17(2)15-24(22)36-26/h3-13,15,23H,1,14,16H2,2H3
• InChIKey: YPHKKOABRMVEGB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 87.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide?

The IUPAC name of 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide (CID 23772788) is 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide.

What is the SMILES notation for 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide?

The canonical SMILES for 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide is C=CCN(C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide?

The InChIKey is YPHKKOABRMVEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O4S2/c1-3-14-30(37(34,35)21-11-7-19(28)8-12-21)23-16-25(32)31(27(23)33)20-9-5-18(6-10-20)26-29-22-13-4-17(2)15-24(22)36-26/h3-13,15,23H,1,14,16H2,2H3.

What are the key properties of 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide?

4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 596.53 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 23772788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).