2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide

C27H26N2O3S — CID 3528980

IUPAC2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCCc1ccc(C=C2Sc3ccccc3N(CC(=O)NCc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C27H26N2O3S/c1-3-19-12-14-20(15-13-19)16-25-27(31)29(22-9-5-7-11-24(22)33-25)18-26(30)28-17-21-8-4-6-10-23(21)32-2/h4-16H,3,17-18H2,1-2H3,(H,28,30)
InChIKeyQSTHWZXGQAJHLK-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.05
Rot. Bonds7

About 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 3528980) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID3528980
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCCc1ccc(C=C2Sc3ccccc3N(CC(=O)NCc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C27H26N2O3S/c1-3-19-12-14-20(15-13-19)16-25-27(31)29(22-9-5-7-11-24(22)33-25)18-26(30)28-17-21-8-4-6-10-23(21)32-2/h4-16H,3,17-18H2,1-2H3,(H,28,30)
InChIKeyQSTHWZXGQAJHLK-UHFFFAOYSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.05
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-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46251078
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
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
(5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane
CID 145124376
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3541669
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 3665330
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
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-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 3528980) is 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide is CCc1ccc(C=C2Sc3ccccc3N(CC(=O)NCc3ccccc3OC)C2=O)cc1.
What is the InChIKey of 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is QSTHWZXGQAJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-3-19-12-14-20(15-13-19)16-25-27(31)29(22-9-5-7-11-24(22)33-25)18-26(30)28-17-21-8-4-6-10-23(21)32-2/h4-16H,3,17-18H2,1-2H3,(H,28,30).
What are the key properties of 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 458.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3528980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).