N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C15H17F3N2O2S — CID 2912338

IUPACN-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCCCCNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C15H17F3N2O2S/c1-2-3-6-19-13(21)8-12-14(22)20-10-7-9(15(16,17)18)4-5-11(10)23-12/h4-5,7,12H,2-3,6,8H2,1H3,(H,19,21)(H,20,22)
InChIKeyIMHIJEULVGCZDJ-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.42
Rot. Bonds5

About N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 2912338) has the molecular formula C15H17F3N2O2S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID2912338
Molecular FormulaC15H17F3N2O2S
Molecular Weight346.37 g/mol
Exact Mass346.10
IUPAC NameN-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCCCCNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C15H17F3N2O2S/c1-2-3-6-19-13(21)8-12-14(22)20-10-7-9(15(16,17)18)4-5-11(10)23-12/h4-5,7,12H,2-3,6,8H2,1H3,(H,19,21)(H,20,22)
InChIKeyIMHIJEULVGCZDJ-UHFFFAOYSA-N
XLogP3.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 2912338) is N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is CCCCNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is IMHIJEULVGCZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2S/c1-2-3-6-19-13(21)8-12-14(22)20-10-7-9(15(16,17)18)4-5-11(10)23-12/h4-5,7,12H,2-3,6,8H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 346.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 2912338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).