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

C18H25N5O2S2 — CID 53300547

IUPAC2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(Cn2cc(CN3CC(N4CCSCC4)CS3(=O)=O)nn2)cc1
InChIInChI=1S/C18H25N5O2S2/c1-15-2-4-16(5-3-15)10-22-11-17(19-20-22)12-23-13-18(14-27(23,24)25)21-6-8-26-9-7-21/h2-5,11,18H,6-10,12-14H2,1H3
InChIKeyKYWNMLJQIKDSAD-UHFFFAOYSA-N
MW407.57 g/mol
LogP1.20
Rot. Bonds5

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

2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300547) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
PubChem CID53300547
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Name2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(Cn2cc(CN3CC(N4CCSCC4)CS3(=O)=O)nn2)cc1
InChIInChI=1S/C18H25N5O2S2/c1-15-2-4-16(5-3-15)10-22-11-17(19-20-22)12-23-13-18(14-27(23,24)25)21-6-8-26-9-7-21/h2-5,11,18H,6-10,12-14H2,1H3
InChIKeyKYWNMLJQIKDSAD-UHFFFAOYSA-N
XLogP1.20
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[(4-methylphenyl)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-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide (CID 53300547) is 2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide is Cc1ccc(Cn2cc(CN3CC(N4CCSCC4)CS3(=O)=O)nn2)cc1.
What is the InChIKey of 2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is KYWNMLJQIKDSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c1-15-2-4-16(5-3-15)10-22-11-17(19-20-22)12-23-13-18(14-27(23,24)25)21-6-8-26-9-7-21/h2-5,11,18H,6-10,12-14H2,1H3.
What are the key properties of 2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 407.57 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).