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

C25H21FN2O2S — CID 46250905

IUPAC2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)NCCc1ccccc1
InChIInChI=1S/C25H21FN2O2S/c26-20-11-5-4-10-19(20)16-23-25(30)28(21-12-6-7-13-22(21)31-23)17-24(29)27-15-14-18-8-2-1-3-9-18/h1-13,16H,14-15,17H2,(H,27,29)/b23-16-
InChIKeyRNCXLRPOFDJWDB-KQWNVCNZSA-N
MW432.52 g/mol
LogP4.66
Rot. Bonds6

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

2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide (PubChem CID 46250905) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
PubChem CID46250905
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)NCCc1ccccc1
InChIInChI=1S/C25H21FN2O2S/c26-20-11-5-4-10-19(20)16-23-25(30)28(21-12-6-7-13-22(21)31-23)17-24(29)27-15-14-18-8-2-1-3-9-18/h1-13,16H,14-15,17H2,(H,27,29)/b23-16-
InChIKeyRNCXLRPOFDJWDB-KQWNVCNZSA-N
XLogP4.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.66
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

N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250907
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46250894
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
N-butan-2-yl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250879
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 164623461
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250897
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 46372947
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzothiazin-3-one
CID 46250921
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92696675

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide (CID 46250905) is 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide is O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)NCCc1ccccc1.
What is the InChIKey of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is RNCXLRPOFDJWDB-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c26-20-11-5-4-10-19(20)16-23-25(30)28(21-12-6-7-13-22(21)31-23)17-24(29)27-15-14-18-8-2-1-3-9-18/h1-13,16H,14-15,17H2,(H,27,29)/b23-16-.
What are the key properties of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide?
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 432.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46250905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).