N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide

C17H14N2O2S — CID 7996424

IUPACN-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H14N2O2S/c1-11(20)18-13-8-6-12(7-9-13)10-16-17(21)19-14-4-2-3-5-15(14)22-16/h2-10H,1H3,(H,18,20)(H,19,21)/b16-10+
InChIKeyVXNGGTFVIFHTHB-MHWRWJLKSA-N
MW310.38 g/mol
LogP3.73
Rot. Bonds2

About N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide

N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide (PubChem CID 7996424) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
PubChem CID7996424
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameN-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H14N2O2S/c1-11(20)18-13-8-6-12(7-9-13)10-16-17(21)19-14-4-2-3-5-15(14)22-16/h2-10H,1H3,(H,18,20)(H,19,21)/b16-10+
InChIKeyVXNGGTFVIFHTHB-MHWRWJLKSA-N
XLogP3.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4307947
N-[4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 135536220
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 4073346
N-[4-[[5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483146
N-[4-[(E)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 136857974
benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
CID 4228185
N-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]acetamide
CID 72616880
N-[2-[butyl(methyl)amino]ethyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4307945
(2E)-N-[(2S)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 92756576

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide (CID 7996424) is N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2/Sc3ccccc3NC2=O)cc1.
What is the InChIKey of N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide?
The InChIKey is VXNGGTFVIFHTHB-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11(20)18-13-8-6-12(7-9-13)10-16-17(21)19-14-4-2-3-5-15(14)22-16/h2-10H,1H3,(H,18,20)(H,19,21)/b16-10+.
What are the key properties of N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide?
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide has a molecular weight of 310.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 7996424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).