2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide

C17H20ClN5O2S — CID 53301398

About 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide

2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 53301398) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

• Compound Name: 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide
• PubChem CID: 53301398
• Molecular Formula: C17H20ClN5O2S
• Molecular Weight: 393.90 g/mol
• Exact Mass: 393.10
• IUPAC Name: 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide
• SMILES: O=S1(=O)CC(N2CC=CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1
• InChI: InChI=1S/C17H20ClN5O2S/c18-15-5-3-4-14(8-15)9-22-10-16(19-20-22)11-23-12-17(13-26(23,24)25)21-6-1-2-7-21/h1-5,8,10,17H,6-7,9,11-13H2
• InChIKey: DZLJTYISSMQYFB-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.90
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide?

The IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 53301398) is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide.

What is the SMILES notation for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide?

The canonical SMILES for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CC=CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1.

What is the InChIKey of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide?

The InChIKey is DZLJTYISSMQYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c18-15-5-3-4-14(8-15)9-22-10-16(19-20-22)11-23-12-17(13-26(23,24)25)21-6-1-2-7-21/h1-5,8,10,17H,6-7,9,11-13H2.

What are the key properties of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide?

2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 393.90 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53301398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).