2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide

C25H30N4O5S2 — CID 3897565

About 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 3897565) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide
• PubChem CID: 3897565
• Molecular Formula: C25H30N4O5S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1CC1CCCO1
• InChI: InChI=1S/C25H30N4O5S2/c1-17-11-12-20(36(32,33)28(2)3)14-21(17)27-25-29(16-19-10-7-13-34-19)24(31)22(35-25)15-23(30)26-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,19,22H,7,10,13,15-16H2,1-3H3,(H,26,30)/b27-25-
• InChIKey: ZDETUPQXGBVAGN-RFBIWTDZSA-N
• XLogP: 3.38
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 3897565) is 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide is Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1CC1CCCO1.

What is the InChIKey of 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The InChIKey is ZDETUPQXGBVAGN-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-17-11-12-20(36(32,33)28(2)3)14-21(17)27-25-29(16-19-10-7-13-34-19)24(31)22(35-25)15-23(30)26-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,19,22H,7,10,13,15-16H2,1-3H3,(H,26,30)/b27-25-.

What are the key properties of 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide?

2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 530.67 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(dimethylsulfamoyl)-2-methylphenyl]imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 3897565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).