N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C21H21FN2O2S — CID 46250907

IUPACN-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21
InChIInChI=1S/C21H21FN2O2S/c1-2-3-12-23-20(25)14-24-17-10-6-7-11-18(17)27-19(21(24)26)13-15-8-4-5-9-16(15)22/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)/b19-13-
InChIKeyGZYFAYOHMICCND-UYRXBGFRSA-N
MW384.48 g/mol
LogP4.22
Rot. Bonds6

About N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46250907) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID46250907
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC NameN-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21
InChIInChI=1S/C21H21FN2O2S/c1-2-3-12-23-20(25)14-24-17-10-6-7-11-18(17)27-19(21(24)26)13-15-8-4-5-9-16(15)22/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)/b19-13-
InChIKeyGZYFAYOHMICCND-UYRXBGFRSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46250905
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92657318
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46250894
N-butan-2-yl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250879
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250897
N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92696675
1-butyl-3-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]urea
CID 3939257
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3713089
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzothiazin-3-one
CID 46250921
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6225863
N-(3-methylbutyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470976
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-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46250907) is N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is CCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21.
What is the InChIKey of N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is GZYFAYOHMICCND-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-2-3-12-23-20(25)14-24-17-10-6-7-11-18(17)27-19(21(24)26)13-15-8-4-5-9-16(15)22/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)/b19-13-.
What are the key properties of N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46250907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).