N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide

C15H18F3N3OS — CID 25234809

IUPACN,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide
SMILESCCN(CC)/C(C)=N/C1=Nc2ccc(OC(F)(F)F)cc2CS1
InChIInChI=1S/C15H18F3N3OS/c1-4-21(5-2)10(3)19-14-20-13-7-6-12(22-15(16,17)18)8-11(13)9-23-14/h6-8H,4-5,9H2,1-3H3/b19-10+
InChIKeyVESFEAJNPDPTIM-VXLYETTFSA-N
MW345.39 g/mol
LogP4.58
Rot. Bonds3

About N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide

N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide (PubChem CID 25234809) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide.

Molecular Properties

Compound NameN,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide
PubChem CID25234809
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC NameN,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide
SMILESCCN(CC)/C(C)=N/C1=Nc2ccc(OC(F)(F)F)cc2CS1
InChIInChI=1S/C15H18F3N3OS/c1-4-21(5-2)10(3)19-14-20-13-7-6-12(22-15(16,17)18)8-11(13)9-23-14/h6-8H,4-5,9H2,1-3H3/b19-10+
InChIKeyVESFEAJNPDPTIM-VXLYETTFSA-N
XLogP4.58
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide?
The IUPAC name of N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide (CID 25234809) is N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide.
What is the SMILES notation for N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide?
The canonical SMILES for N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide is CCN(CC)/C(C)=N/C1=Nc2ccc(OC(F)(F)F)cc2CS1.
What is the InChIKey of N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide?
The InChIKey is VESFEAJNPDPTIM-VXLYETTFSA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-4-21(5-2)10(3)19-14-20-13-7-6-12(22-15(16,17)18)8-11(13)9-23-14/h6-8H,4-5,9H2,1-3H3/b19-10+.
What are the key properties of N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide?
N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide has a molecular weight of 345.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide is sourced from PubChem (CID 25234809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).