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

C28H26F3N3O2S — CID 3470973

IUPACN-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
SMILESCCN(CCNC(=O)CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)c1ccccc1
InChIInChI=1S/C28H26F3N3O2S/c1-2-33(22-8-4-3-5-9-22)17-16-32-26(35)19-34-23-10-6-7-11-24(23)37-25(27(34)36)18-20-12-14-21(15-13-20)28(29,30)31/h3-15,18H,2,16-17,19H2,1H3,(H,32,35)
InChIKeyPTTOZQNQWXXGIS-UHFFFAOYSA-N
MW525.60 g/mol
LogP5.83
Rot. Bonds8

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

N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (PubChem CID 3470973) has the molecular formula C28H26F3N3O2S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
PubChem CID3470973
Molecular FormulaC28H26F3N3O2S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC NameN-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
SMILESCCN(CCNC(=O)CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)c1ccccc1
InChIInChI=1S/C28H26F3N3O2S/c1-2-33(22-8-4-3-5-9-22)17-16-32-26(35)19-34-23-10-6-7-11-24(23)37-25(27(34)36)18-20-12-14-21(15-13-20)28(29,30)31/h3-15,18H,2,16-17,19H2,1H3,(H,32,35)
InChIKeyPTTOZQNQWXXGIS-UHFFFAOYSA-N
XLogP5.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470976
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium
CID 3698337
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46251060
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
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-(1,3-benzodioxol-5-ylmethyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3541669
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 98361586
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372678

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (CID 3470973) is N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is CCN(CCNC(=O)CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)c1ccccc1.
What is the InChIKey of N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is PTTOZQNQWXXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2S/c1-2-33(22-8-4-3-5-9-22)17-16-32-26(35)19-34-23-10-6-7-11-24(23)37-25(27(34)36)18-20-12-14-21(15-13-20)28(29,30)31/h3-15,18H,2,16-17,19H2,1H3,(H,32,35).
What are the key properties of N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 525.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 3470973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).