(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide

C20H19FN2O3S — CID 46249828

IUPAC(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)/C=C1\Sc2ccccc2N(Cc2ccccc2F)C1=O
InChIInChI=1S/C20H19FN2O3S/c1-26-11-10-22-19(24)12-18-20(25)23(13-14-6-2-3-7-15(14)21)16-8-4-5-9-17(16)27-18/h2-9,12H,10-11,13H2,1H3,(H,22,24)/b18-12-
InChIKeyJUSIHCVXXIDPBT-PDGQHHTCSA-N
MW386.45 g/mol
LogP3.11
Rot. Bonds6

About (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide

(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide (PubChem CID 46249828) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide
PubChem CID46249828
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)/C=C1\Sc2ccccc2N(Cc2ccccc2F)C1=O
InChIInChI=1S/C20H19FN2O3S/c1-26-11-10-22-19(24)12-18-20(25)23(13-14-6-2-3-7-15(14)21)16-8-4-5-9-17(16)27-18/h2-9,12H,10-11,13H2,1H3,(H,22,24)/b18-12-
InChIKeyJUSIHCVXXIDPBT-PDGQHHTCSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249823
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide
CID 46249986
(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249810
N-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995
4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 6257575
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3647483
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249814
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46249985
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
CID 3614997
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46374349
N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 5164809

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide?
The IUPAC name of (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide (CID 46249828) is (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide is COCCNC(=O)/C=C1\Sc2ccccc2N(Cc2ccccc2F)C1=O.
What is the InChIKey of (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide?
The InChIKey is JUSIHCVXXIDPBT-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-26-11-10-22-19(24)12-18-20(25)23(13-14-6-2-3-7-15(14)21)16-8-4-5-9-17(16)27-18/h2-9,12H,10-11,13H2,1H3,(H,22,24)/b18-12-.
What are the key properties of (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide?
(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide has a molecular weight of 386.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 46249828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).