N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide

C21H20N4O7S3 — CID 4998031

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide (PubChem CID 4998031) has the molecular formula C21H20N4O7S3 and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4998031
• Molecular Formula: C21H20N4O7S3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.05
• IUPAC Name: N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NCCN3C(=O)CSC3=O)nc2c1
• InChI: InChI=1S/C21H20N4O7S3/c1-31-16-5-3-2-4-14(16)24-35(29,30)13-6-7-17-15(10-13)23-20(32-17)33-11-18(26)22-8-9-25-19(27)12-34-21(25)28/h2-7,10,24H,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: DQOWWWQACUSGQG-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 147.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide (CID 4998031) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NCCN3C(=O)CSC3=O)nc2c1.

What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?

The InChIKey is DQOWWWQACUSGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7S3/c1-31-16-5-3-2-4-14(16)24-35(29,30)13-6-7-17-15(10-13)23-20(32-17)33-11-18(26)22-8-9-25-19(27)12-34-21(25)28/h2-7,10,24H,8-9,11-12H2,1H3,(H,22,26).

What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide has a molecular weight of 536.61 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4998031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).