2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C21H18F3N5O2S2 — CID 2822344

IUPAC2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H18F3N5O2S2/c1-28-17(26-27-20(28)33-11-18(30)25-14-5-3-2-4-6-14)10-29-15-9-13(21(22,23)24)7-8-16(15)32-12-19(29)31/h2-9H,10-12H2,1H3,(H,25,30)
InChIKeySVXHYKURPUZIPT-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.20
Rot. Bonds6

About 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2822344) has the molecular formula C21H18F3N5O2S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2822344
Molecular FormulaC21H18F3N5O2S2
Molecular Weight493.54 g/mol
Exact Mass493.09
IUPAC Name2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H18F3N5O2S2/c1-28-17(26-27-20(28)33-11-18(30)25-14-5-3-2-4-6-14)10-29-15-9-13(21(22,23)24)7-8-16(15)32-12-19(29)31/h2-9H,10-12H2,1H3,(H,25,30)
InChIKeySVXHYKURPUZIPT-UHFFFAOYSA-N
XLogP4.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104
1-{[(4-ethyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-phenylpiperazine
CID 1022008
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 1151537
2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1315872
4-[2-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2483020
4-((5-(4-chlorobenzylthio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 2822337
2-(4-ethyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide
CID 2954466
1-[({4-allyl-5-[(benzylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]-4-phenylpiperazine
CID 2956850
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2975287
N-Benzyl-2-{4-benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3168576
2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
CID 5308342

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2822344) is 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is SVXHYKURPUZIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S2/c1-28-17(26-27-20(28)33-11-18(30)25-14-5-3-2-4-6-14)10-29-15-9-13(21(22,23)24)7-8-16(15)32-12-19(29)31/h2-9H,10-12H2,1H3,(H,25,30).
What are the key properties of 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 493.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2822344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).