2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H18F3N5O2S2 — CID 2821890

IUPAC2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2S2/c1-29-17(10-16-19(31)26-14-7-2-3-8-15(14)33-16)27-28-20(29)32-11-18(30)25-13-6-4-5-12(9-13)21(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,30)(H,26,31)
InChIKeyPPYJSPPNABMNKU-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.22
Rot. Bonds6

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

2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2821890) has the molecular formula C21H18F3N5O2S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2821890
Molecular FormulaC21H18F3N5O2S2
Molecular Weight493.54 g/mol
Exact Mass493.09
IUPAC Name2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2S2/c1-29-17(10-16-19(31)26-14-7-2-3-8-15(14)33-16)27-28-20(29)32-11-18(30)25-13-6-4-5-12(9-13)21(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,30)(H,26,31)
InChIKeyPPYJSPPNABMNKU-UHFFFAOYSA-N
XLogP4.22
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2821890) is 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PPYJSPPNABMNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S2/c1-29-17(10-16-19(31)26-14-7-2-3-8-15(14)33-16)27-28-20(29)32-11-18(30)25-13-6-4-5-12(9-13)21(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 493.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2821890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).