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

C16H15F3N4O2S2 — CID 2822340

IUPAC4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCC(=O)CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C
InChIInChI=1S/C16H15F3N4O2S2/c1-9(24)7-27-15-21-20-13(22(15)2)6-23-11-5-10(16(17,18)19)3-4-12(11)26-8-14(23)25/h3-5H,6-8H2,1-2H3
InChIKeyVGBZUYKSECKICY-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.15
Rot. Bonds5

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

4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 2822340) has the molecular formula C16H15F3N4O2S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID2822340
Molecular FormulaC16H15F3N4O2S2
Molecular Weight416.45 g/mol
Exact Mass416.06
IUPAC Name4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCC(=O)CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C
InChIInChI=1S/C16H15F3N4O2S2/c1-9(24)7-27-15-21-20-13(22(15)2)6-23-11-5-10(16(17,18)19)3-4-12(11)26-8-14(23)25/h3-5H,6-8H2,1-2H3
InChIKeyVGBZUYKSECKICY-UHFFFAOYSA-N
XLogP3.15
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.15
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-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 2822340) is 4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is CC(=O)CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C.
What is the InChIKey of 4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is VGBZUYKSECKICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S2/c1-9(24)7-27-15-21-20-13(22(15)2)6-23-11-5-10(16(17,18)19)3-4-12(11)26-8-14(23)25/h3-5H,6-8H2,1-2H3.
What are the key properties of 4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 416.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 2822340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).