benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium

C28H27F3N3O2S+ — CID 3698337

IUPACbenzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium
SMILESC[NH+](CCNC(=O)CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)Cc1ccccc1
InChIInChI=1S/C28H26F3N3O2S/c1-33(18-21-7-3-2-4-8-21)16-15-32-26(35)19-34-23-9-5-6-10-24(23)37-25(27(34)36)17-20-11-13-22(14-12-20)28(29,30)31/h2-14,17H,15-16,18-19H2,1H3,(H,32,35)/p+1
InChIKeySGZQELSKEWPZRW-UHFFFAOYSA-O
MW526.60 g/mol
LogP4.02
Rot. Bonds8

About benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium

benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium (PubChem CID 3698337) has the molecular formula C28H27F3N3O2S+ and a molecular weight of 526.60 g/mol. Its IUPAC name is benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium
PubChem CID3698337
Molecular FormulaC28H27F3N3O2S+
Molecular Weight526.60 g/mol
Exact Mass526.18
IUPAC Namebenzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium
SMILESC[NH+](CCNC(=O)CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)Cc1ccccc1
InChIInChI=1S/C28H26F3N3O2S/c1-33(18-21-7-3-2-4-8-21)16-15-32-26(35)19-34-23-9-5-6-10-24(23)37-25(27(34)36)17-20-11-13-22(14-12-20)28(29,30)31/h2-14,17H,15-16,18-19H2,1H3,(H,32,35)/p+1
InChIKeySGZQELSKEWPZRW-UHFFFAOYSA-O
XLogP4.02
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470973
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-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium
CID 4128035
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]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium?
The IUPAC name of benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium (CID 3698337) is benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium.
What is the SMILES notation for benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium?
The canonical SMILES for benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium is C[NH+](CCNC(=O)CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium?
The InChIKey is SGZQELSKEWPZRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26F3N3O2S/c1-33(18-21-7-3-2-4-8-21)16-15-32-26(35)19-34-23-9-5-6-10-24(23)37-25(27(34)36)17-20-11-13-22(14-12-20)28(29,30)31/h2-14,17H,15-16,18-19H2,1H3,(H,32,35)/p+1.
What are the key properties of benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium?
benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium has a molecular weight of 526.60 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium is sourced from PubChem (CID 3698337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).