(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide

C18H15F3N2OS2 — CID 7633893

IUPAC(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](SC1=Nc2ccccc2CS1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2OS2/c1-11(26-17-23-15-5-3-2-4-12(15)10-25-17)16(24)22-14-8-6-13(7-9-14)18(19,20)21/h2-9,11H,10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyIGDLQIRAABGLOM-LLVKDONJSA-N
MW396.46 g/mol
LogP5.70
Rot. Bonds3

About (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide

(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 7633893) has the molecular formula C18H15F3N2OS2 and a molecular weight of 396.46 g/mol. Its IUPAC name is (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID7633893
Molecular FormulaC18H15F3N2OS2
Molecular Weight396.46 g/mol
Exact Mass396.06
IUPAC Name(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](SC1=Nc2ccccc2CS1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2OS2/c1-11(26-17-23-15-5-3-2-4-12(15)10-25-17)16(24)22-14-8-6-13(7-9-14)18(19,20)21/h2-9,11H,10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyIGDLQIRAABGLOM-LLVKDONJSA-N
XLogP5.70
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 46613880
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-chlorophenyl)propanamide
CID 46626799
(2S)-2-naphthalen-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7402921
(2S)-N-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7484755
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide
CID 8004927
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42975038
(2S)-2-(2,3,5,6-tetramethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7468566
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate
CID 5022278
1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one
CID 17414628
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide (CID 7633893) is (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide is C[C@@H](SC1=Nc2ccccc2CS1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is IGDLQIRAABGLOM-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15F3N2OS2/c1-11(26-17-23-15-5-3-2-4-12(15)10-25-17)16(24)22-14-8-6-13(7-9-14)18(19,20)21/h2-9,11H,10H2,1H3,(H,22,24)/t11-/m1/s1.
What are the key properties of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide?
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 396.46 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 7633893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).