N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide

C22H25ClN4O4S2 — CID 25420594

About N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide

N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 25420594) has the molecular formula C22H25ClN4O4S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 25420594
• Molecular Formula: C22H25ClN4O4S2
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.10
• IUPAC Name: N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide
• SMILES: CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C22H25ClN4O4S2/c1-4-11-27-21(29)19(14-20(28)24-16-8-5-7-15(23)12-16)32-22(27)25-17-9-6-10-18(13-17)33(30,31)26(2)3/h5-10,12-13,19H,4,11,14H2,1-3H3,(H,24,28)/b25-22-/t19-/m0/s1
• InChIKey: BKDHMPHWHYWXLB-NWIBBQCFSA-N
• XLogP: 3.96
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide (CID 25420594) is N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide is CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is BKDHMPHWHYWXLB-NWIBBQCFSA-N. The full InChI is InChI=1S/C22H25ClN4O4S2/c1-4-11-27-21(29)19(14-20(28)24-16-8-5-7-15(23)12-16)32-22(27)25-17-9-6-10-18(13-17)33(30,31)26(2)3/h5-10,12-13,19H,4,11,14H2,1-3H3,(H,24,28)/b25-22-/t19-/m0/s1.

What are the key properties of N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide?

N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 509.05 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5S)-2-[3-(dimethylsulfamoyl)phenyl]imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 25420594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).