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

C18H22F3N5O2S2 — CID 53300550

IUPAC4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCSCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C18H22F3N5O2S2/c19-18(20,21)15-3-1-14(2-4-15)9-25-10-16(22-23-25)11-26-12-17(13-30(26,27)28)24-5-7-29-8-6-24/h1-4,10,17H,5-9,11-13H2
InChIKeyUZCWVRYUJYWLDP-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.91
Rot. Bonds5

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

4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300550) has the molecular formula C18H22F3N5O2S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300550
Molecular FormulaC18H22F3N5O2S2
Molecular Weight461.54 g/mol
Exact Mass461.12
IUPAC Name4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCSCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C18H22F3N5O2S2/c19-18(20,21)15-3-1-14(2-4-15)9-25-10-16(22-23-25)11-26-12-17(13-30(26,27)28)24-5-7-29-8-6-24/h1-4,10,17H,5-9,11-13H2
InChIKeyUZCWVRYUJYWLDP-UHFFFAOYSA-N
XLogP1.91
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 53300550) is 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CCSCC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is UZCWVRYUJYWLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2S2/c19-18(20,21)15-3-1-14(2-4-15)9-25-10-16(22-23-25)11-26-12-17(13-30(26,27)28)24-5-7-29-8-6-24/h1-4,10,17H,5-9,11-13H2.
What are the key properties of 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 461.54 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiomorpholin-4-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).