N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide

C19H15F3N2O2S — CID 46251059

IUPACN-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
SMILESCNC(=O)CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21
InChIInChI=1S/C19H15F3N2O2S/c1-23-17(25)11-24-14-4-2-3-5-15(14)27-16(18(24)26)10-12-6-8-13(9-7-12)19(20,21)22/h2-10H,11H2,1H3,(H,23,25)/b16-10+
InChIKeyAXSVJVRYRVIJNE-MHWRWJLKSA-N
MW392.40 g/mol
LogP3.93
Rot. Bonds3

About N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide

N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46251059) has the molecular formula C19H15F3N2O2S and a molecular weight of 392.40 g/mol. Its IUPAC name is N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
PubChem CID46251059
Molecular FormulaC19H15F3N2O2S
Molecular Weight392.40 g/mol
Exact Mass392.08
IUPAC NameN-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
SMILESCNC(=O)CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21
InChIInChI=1S/C19H15F3N2O2S/c1-23-17(25)11-24-14-4-2-3-5-15(14)27-16(18(24)26)10-12-6-8-13(9-7-12)19(20,21)22/h2-10H,11H2,1H3,(H,23,25)/b16-10+
InChIKeyAXSVJVRYRVIJNE-MHWRWJLKSA-N
XLogP3.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
N-(3-methylbutyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470976
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46251060
N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470973
benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium
CID 3698337
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46372824
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 98361586
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3541669
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (CID 46251059) is N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is CNC(=O)CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21.
What is the InChIKey of N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is AXSVJVRYRVIJNE-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H15F3N2O2S/c1-23-17(25)11-24-14-4-2-3-5-15(14)27-16(18(24)26)10-12-6-8-13(9-7-12)19(20,21)22/h2-10H,11H2,1H3,(H,23,25)/b16-10+.
What are the key properties of N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 392.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46251059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).