2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C25H23N3O2S — CID 46251078

IUPAC2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCc3cccnc3)C2=O)cc1
InChIInChI=1S/C25H23N3O2S/c1-2-18-9-11-19(12-10-18)14-23-25(30)28(21-7-3-4-8-22(21)31-23)17-24(29)27-16-20-6-5-13-26-15-20/h3-15H,2,16-17H2,1H3,(H,27,29)/b23-14+
InChIKeyCKLXXSSWJKZZJD-OEAKJJBVSA-N
MW429.55 g/mol
LogP4.44
Rot. Bonds6

About 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46251078) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46251078
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCc3cccnc3)C2=O)cc1
InChIInChI=1S/C25H23N3O2S/c1-2-18-9-11-19(12-10-18)14-23-25(30)28(21-7-3-4-8-22(21)31-23)17-24(29)27-16-20-6-5-13-26-15-20/h3-15H,2,16-17H2,1H3,(H,27,29)/b23-14+
InChIKeyCKLXXSSWJKZZJD-OEAKJJBVSA-N
XLogP4.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.44
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

2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3528980
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 46250012
2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 92657385
N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372885
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417
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]acetic acid
CID 139048746
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372602
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
N-(pyridin-3-ylmethyl)phenothiazine-10-carboxamide
CID 704264
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 156601400

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 46251078) is 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide is CCc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCc3cccnc3)C2=O)cc1.
What is the InChIKey of 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is CKLXXSSWJKZZJD-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-2-18-9-11-19(12-10-18)14-23-25(30)28(21-7-3-4-8-22(21)31-23)17-24(29)27-16-20-6-5-13-26-15-20/h3-15H,2,16-17H2,1H3,(H,27,29)/b23-14+.
What are the key properties of 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 429.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46251078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).