N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine

C15H10ClF3N2S — CID 4852845

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine
SMILESFC(F)(F)c1ccc(Cl)c(NC2=Nc3ccccc3CS2)c1
InChIInChI=1S/C15H10ClF3N2S/c16-11-6-5-10(15(17,18)19)7-13(11)21-14-20-12-4-2-1-3-9(12)8-22-14/h1-7H,8H2,(H,20,21)
InChIKeyOYHISQXRPZOSMA-UHFFFAOYSA-N
MW342.77 g/mol
LogP5.71
Rot. Bonds1

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine (PubChem CID 4852845) has the molecular formula C15H10ClF3N2S and a molecular weight of 342.77 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine
PubChem CID4852845
Molecular FormulaC15H10ClF3N2S
Molecular Weight342.77 g/mol
Exact Mass342.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine
SMILESFC(F)(F)c1ccc(Cl)c(NC2=Nc3ccccc3CS2)c1
InChIInChI=1S/C15H10ClF3N2S/c16-11-6-5-10(15(17,18)19)7-13(11)21-14-20-12-4-2-1-3-9(12)8-22-14/h1-7H,8H2,(H,20,21)
InChIKeyOYHISQXRPZOSMA-UHFFFAOYSA-N
XLogP5.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.77
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine (CID 4852845) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine is FC(F)(F)c1ccc(Cl)c(NC2=Nc3ccccc3CS2)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine?
The InChIKey is OYHISQXRPZOSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2S/c16-11-6-5-10(15(17,18)19)7-13(11)21-14-20-12-4-2-1-3-9(12)8-22-14/h1-7H,8H2,(H,20,21).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine has a molecular weight of 342.77 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 4852845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).