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

C25H20ClFN2O2S — CID 46249810

IUPAC(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESO=C(/C=C1\Sc2ccccc2N(Cc2ccc(F)cc2)C1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN2O2S/c26-19-9-5-17(6-10-19)13-14-28-24(30)15-23-25(31)29(16-18-7-11-20(27)12-8-18)21-3-1-2-4-22(21)32-23/h1-12,15H,13-14,16H2,(H,28,30)/b23-15-
InChIKeyLGBVUMXGTOBDNK-HAHDFKILSA-N
MW466.97 g/mol
LogP5.36
Rot. Bonds6

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

(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (PubChem CID 46249810) has the molecular formula C25H20ClFN2O2S and a molecular weight of 466.97 g/mol. Its IUPAC name is (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
PubChem CID46249810
Molecular FormulaC25H20ClFN2O2S
Molecular Weight466.97 g/mol
Exact Mass466.09
IUPAC Name(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESO=C(/C=C1\Sc2ccccc2N(Cc2ccc(F)cc2)C1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN2O2S/c26-19-9-5-17(6-10-19)13-14-28-24(30)15-23-25(31)29(16-18-7-11-20(27)12-8-18)21-3-1-2-4-22(21)32-23/h1-12,15H,13-14,16H2,(H,28,30)/b23-15-
InChIKeyLGBVUMXGTOBDNK-HAHDFKILSA-N
XLogP5.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.36
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-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
CID 3614997
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249814
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249823
(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide
CID 46249828
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 46250012
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46250905
(2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 93310121
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
N-(3-butylsulfanylpropyl)-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46372735

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (CID 46249810) is (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is O=C(/C=C1\Sc2ccccc2N(Cc2ccc(F)cc2)C1=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The InChIKey is LGBVUMXGTOBDNK-HAHDFKILSA-N. The full InChI is InChI=1S/C25H20ClFN2O2S/c26-19-9-5-17(6-10-19)13-14-28-24(30)15-23-25(31)29(16-18-7-11-20(27)12-8-18)21-3-1-2-4-22(21)32-23/h1-12,15H,13-14,16H2,(H,28,30)/b23-15-.
What are the key properties of (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide has a molecular weight of 466.97 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is sourced from PubChem (CID 46249810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).