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

C17H22FN5O2S2 — CID 53300546

IUPAC2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCSCC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C17H22FN5O2S2/c18-15-3-1-14(2-4-15)9-22-10-16(19-20-22)11-23-12-17(13-27(23,24)25)21-5-7-26-8-6-21/h1-4,10,17H,5-9,11-13H2
InChIKeyYRLSURYOZOKJSM-UHFFFAOYSA-N
MW411.53 g/mol
LogP1.03
Rot. Bonds5

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

2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300546) has the molecular formula C17H22FN5O2S2 and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
PubChem CID53300546
Molecular FormulaC17H22FN5O2S2
Molecular Weight411.53 g/mol
Exact Mass411.12
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCSCC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C17H22FN5O2S2/c18-15-3-1-14(2-4-15)9-22-10-16(19-20-22)11-23-12-17(13-27(23,24)25)21-5-7-26-8-6-21/h1-4,10,17H,5-9,11-13H2
InChIKeyYRLSURYOZOKJSM-UHFFFAOYSA-N
XLogP1.03
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide (CID 53300546) is 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CCSCC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is YRLSURYOZOKJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2S2/c18-15-3-1-14(2-4-15)9-22-10-16(19-20-22)11-23-12-17(13-27(23,24)25)21-5-7-26-8-6-21/h1-4,10,17H,5-9,11-13H2.
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 411.53 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).