N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C19H19N3O2S — CID 42666514

IUPACN-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCc1ccc(C)c(/C=N/NC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C19H19N3O2S/c1-12-7-8-13(2)14(9-12)11-20-22-18(23)10-17-19(24)21-15-5-3-4-6-16(15)25-17/h3-9,11,17H,10H2,1-2H3,(H,21,24)(H,22,23)/b20-11+
InChIKeyWKBHWPKQRFHFBS-RGVLZGJSSA-N
MW353.45 g/mol
LogP3.26
Rot. Bonds4

About N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 42666514) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID42666514
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCc1ccc(C)c(/C=N/NC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C19H19N3O2S/c1-12-7-8-13(2)14(9-12)11-20-22-18(23)10-17-19(24)21-15-5-3-4-6-16(15)25-17/h3-9,11,17H,10H2,1-2H3,(H,21,24)(H,22,23)/b20-11+
InChIKeyWKBHWPKQRFHFBS-RGVLZGJSSA-N
XLogP3.26
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7347926
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 3405175
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 93116086
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211933
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
tert-butyl [4-[(E)-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]hydrazinylidene]methyl]phenyl] carbonate
CID 45108925
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
CID 9470831
N-[2-(2-methylphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41013278
N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40791284

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 42666514) is N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is Cc1ccc(C)c(/C=N/NC(=O)CC2Sc3ccccc3NC2=O)c1.
What is the InChIKey of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is WKBHWPKQRFHFBS-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-12-7-8-13(2)14(9-12)11-20-22-18(23)10-17-19(24)21-15-5-3-4-6-16(15)25-17/h3-9,11,17H,10H2,1-2H3,(H,21,24)(H,22,23)/b20-11+.
What are the key properties of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 353.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 42666514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).