N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide

C21H22N2O5S — CID 50993037

IUPACN,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
SMILESCCN(CC)C(=O)CN1/C(=C(/O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H22N2O5S/c1-3-22(4-2)18(24)14-23-19(20(25)15-10-6-5-7-11-15)21(26)16-12-8-9-13-17(16)29(23,27)28/h5-13,25H,3-4,14H2,1-2H3/b20-19+
InChIKeyXOWBQDHMFZWWMZ-FMQUCBEESA-N
MW414.48 g/mol
LogP2.67
Rot. Bonds5

About N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide

N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide (PubChem CID 50993037) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
PubChem CID50993037
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
SMILESCCN(CC)C(=O)CN1/C(=C(/O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H22N2O5S/c1-3-22(4-2)18(24)14-23-19(20(25)15-10-6-5-7-11-15)21(26)16-12-8-9-13-17(16)29(23,27)28/h5-13,25H,3-4,14H2,1-2H3/b20-19+
InChIKeyXOWBQDHMFZWWMZ-FMQUCBEESA-N
XLogP2.67
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide (CID 50993037) is N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide is CCN(CC)C(=O)CN1/C(=C(/O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide?
The InChIKey is XOWBQDHMFZWWMZ-FMQUCBEESA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-22(4-2)18(24)14-23-19(20(25)15-10-6-5-7-11-15)21(26)16-12-8-9-13-17(16)29(23,27)28/h5-13,25H,3-4,14H2,1-2H3/b20-19+.
What are the key properties of N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide?
N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 50993037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).