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

C17H20FN5O2S — CID 53300566

IUPAC4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CC=CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C17H20FN5O2S/c18-15-5-3-14(4-6-15)9-22-10-16(19-20-22)11-23-12-17(13-26(23,24)25)21-7-1-2-8-21/h1-6,10,17H,7-9,11-13H2
InChIKeyNRCKGSVLIHFJQJ-UHFFFAOYSA-N
MW377.45 g/mol
LogP0.85
Rot. Bonds5

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

4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300566) has the molecular formula C17H20FN5O2S and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300566
Molecular FormulaC17H20FN5O2S
Molecular Weight377.45 g/mol
Exact Mass377.13
IUPAC Name4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CC=CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C17H20FN5O2S/c18-15-5-3-14(4-6-15)9-22-10-16(19-20-22)11-23-12-17(13-26(23,24)25)21-7-1-2-8-21/h1-6,10,17H,7-9,11-13H2
InChIKeyNRCKGSVLIHFJQJ-UHFFFAOYSA-N
XLogP0.85
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 53300566) is 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CC=CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is NRCKGSVLIHFJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2S/c18-15-5-3-14(4-6-15)9-22-10-16(19-20-22)11-23-12-17(13-26(23,24)25)21-7-1-2-8-21/h1-6,10,17H,7-9,11-13H2.
What are the key properties of 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 377.45 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).