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

C29H26N4O5S2 — CID 23998630

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

N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide (PubChem CID 23998630) has the molecular formula C29H26N4O5S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide
• PubChem CID: 23998630
• Molecular Formula: C29H26N4O5S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.13
• IUPAC Name: N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide
• SMILES: C=CCN(C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C29H26N4O5S2/c1-4-15-32(40(37,38)23-12-8-21(9-13-23)30-19(3)34)25-17-27(35)33(29(25)36)22-10-6-20(7-11-22)28-31-24-14-5-18(2)16-26(24)39-28/h4-14,16,25H,1,15,17H2,2-3H3,(H,30,34)
• InChIKey: FZFVOEHWVWJOSY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide (CID 23998630) is N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide.

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

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

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

The InChIKey is FZFVOEHWVWJOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S2/c1-4-15-32(40(37,38)23-12-8-21(9-13-23)30-19(3)34)25-17-27(35)33(29(25)36)22-10-6-20(7-11-22)28-31-24-14-5-18(2)16-26(24)39-28/h4-14,16,25H,1,15,17H2,2-3H3,(H,30,34).

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

N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide has a molecular weight of 574.68 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 23998630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).