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

C24H24F3N3O2S — CID 46251060

IUPAC2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCCN1CCCC1
InChIInChI=1S/C24H24F3N3O2S/c25-24(26,27)18-9-7-17(8-10-18)15-21-23(32)30(19-5-1-2-6-20(19)33-21)16-22(31)28-11-14-29-12-3-4-13-29/h1-2,5-10,15H,3-4,11-14,16H2,(H,28,31)/b21-15+
InChIKeyFCRXDBSLXIRHHL-RCCKNPSSSA-N
MW475.54 g/mol
LogP4.40
Rot. Bonds6

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

2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 46251060) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID46251060
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC Name2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCCN1CCCC1
InChIInChI=1S/C24H24F3N3O2S/c25-24(26,27)18-9-7-17(8-10-18)15-21-23(32)30(19-5-1-2-6-20(19)33-21)16-22(31)28-11-14-29-12-3-4-13-29/h1-2,5-10,15H,3-4,11-14,16H2,(H,28,31)/b21-15+
InChIKeyFCRXDBSLXIRHHL-RCCKNPSSSA-N
XLogP4.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.40
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-[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-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
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-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
CID 46372627
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92657349
4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3541409

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 46251060) is 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCCN1CCCC1.
What is the InChIKey of 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is FCRXDBSLXIRHHL-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H24F3N3O2S/c25-24(26,27)18-9-7-17(8-10-18)15-21-23(32)30(19-5-1-2-6-20(19)33-21)16-22(31)28-11-14-29-12-3-4-13-29/h1-2,5-10,15H,3-4,11-14,16H2,(H,28,31)/b21-15+.
What are the key properties of 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 475.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 46251060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).