4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

C21H17F3N4O2S2 — CID 2822342

IUPAC4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H17F3N4O2S2/c1-27-18(25-26-20(27)32-11-16(29)13-5-3-2-4-6-13)10-28-15-9-14(21(22,23)24)7-8-17(15)31-12-19(28)30/h2-9H,10-12H2,1H3
InChIKeyNEZPXAZNQGZIKZ-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.45
Rot. Bonds6

About 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 2822342) has the molecular formula C21H17F3N4O2S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID2822342
Molecular FormulaC21H17F3N4O2S2
Molecular Weight478.52 g/mol
Exact Mass478.07
IUPAC Name4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H17F3N4O2S2/c1-27-18(25-26-20(27)32-11-16(29)13-5-3-2-4-6-13)10-28-15-9-14(21(22,23)24)7-8-17(15)31-12-19(28)30/h2-9H,10-12H2,1H3
InChIKeyNEZPXAZNQGZIKZ-UHFFFAOYSA-N
XLogP4.45
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 2822342) is 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is NEZPXAZNQGZIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S2/c1-27-18(25-26-20(27)32-11-16(29)13-5-3-2-4-6-13)10-28-15-9-14(21(22,23)24)7-8-17(15)31-12-19(28)30/h2-9H,10-12H2,1H3.
What are the key properties of 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 478.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 2822342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).