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

C19H27N5O2S2 — CID 53300549

IUPAC2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
SMILESCc1cc(C)cc(Cn2cc(CN3CC(N4CCSCC4)CS3(=O)=O)nn2)c1
InChIInChI=1S/C19H27N5O2S2/c1-15-7-16(2)9-17(8-15)10-23-11-18(20-21-23)12-24-13-19(14-28(24,25)26)22-3-5-27-6-4-22/h7-9,11,19H,3-6,10,12-14H2,1-2H3
InChIKeyIMEOABDEZJGMOU-UHFFFAOYSA-N
MW421.59 g/mol
LogP1.51
Rot. Bonds5

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

2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300549) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
PubChem CID53300549
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
SMILESCc1cc(C)cc(Cn2cc(CN3CC(N4CCSCC4)CS3(=O)=O)nn2)c1
InChIInChI=1S/C19H27N5O2S2/c1-15-7-16(2)9-17(8-15)10-23-11-18(20-21-23)12-24-13-19(14-28(24,25)26)22-3-5-27-6-4-22/h7-9,11,19H,3-6,10,12-14H2,1-2H3
InChIKeyIMEOABDEZJGMOU-UHFFFAOYSA-N
XLogP1.51
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide (CID 53300549) is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide is Cc1cc(C)cc(Cn2cc(CN3CC(N4CCSCC4)CS3(=O)=O)nn2)c1.
What is the InChIKey of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is IMEOABDEZJGMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-15-7-16(2)9-17(8-15)10-23-11-18(20-21-23)12-24-13-19(14-28(24,25)26)22-3-5-27-6-4-22/h7-9,11,19H,3-6,10,12-14H2,1-2H3.
What are the key properties of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 421.59 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).