2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C22H24N4O5S3 — CID 16898946

About 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 16898946) has the molecular formula C22H24N4O5S3 and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• PubChem CID: 16898946
• Molecular Formula: C22H24N4O5S3
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.09
• IUPAC Name: 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• SMILES: COc1cccc(NC(=O)CSc2nc(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cs2)c1
• InChI: InChI=1S/C22H24N4O5S3/c1-31-18-4-2-3-16(11-18)25-21(28)14-33-22-26-17(13-32-22)12-20(27)24-10-9-15-5-7-19(8-6-15)34(23,29)30/h2-8,11,13H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)(H2,23,29,30)
• InChIKey: JXGNJJRNRHWYRW-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 140.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?

The IUPAC name of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 16898946) is 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is COc1cccc(NC(=O)CSc2nc(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cs2)c1.

What is the InChIKey of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?

The InChIKey is JXGNJJRNRHWYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S3/c1-31-18-4-2-3-16(11-18)25-21(28)14-33-22-26-17(13-32-22)12-20(27)24-10-9-15-5-7-19(8-6-15)34(23,29)30/h2-8,11,13H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)(H2,23,29,30).

What are the key properties of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?

2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 520.66 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 16898946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).