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

C24H20N2O5S — CID 50993255

IUPAC2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C24H20N2O5S/c1-16-8-7-11-18(14-16)25-21(27)15-26-22(23(28)17-9-3-2-4-10-17)24(29)19-12-5-6-13-20(19)32(26,30)31/h2-14,28H,15H2,1H3,(H,25,27)/b23-22+
InChIKeyQJQZCIOHGSWHNV-GHVJWSGMSA-N
MW448.50 g/mol
LogP3.75
Rot. Bonds4

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

2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide (PubChem CID 50993255) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
PubChem CID50993255
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C24H20N2O5S/c1-16-8-7-11-18(14-16)25-21(27)15-26-22(23(28)17-9-3-2-4-10-17)24(29)19-12-5-6-13-20(19)32(26,30)31/h2-14,28H,15H2,1H3,(H,25,27)/b23-22+
InChIKeyQJQZCIOHGSWHNV-GHVJWSGMSA-N
XLogP3.75
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
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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Related Compounds

N-(2-chlorophenyl)-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993326
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
CID 1042998
2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 162658665
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993037
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
2-(5,5-dioxophenothiazin-10-yl)-N-(3-methylphenyl)acetamide
CID 20944783
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
CID 75179979
2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 158520597
N-(3-acetylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200882
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide (CID 50993255) is 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is QJQZCIOHGSWHNV-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-16-8-7-11-18(14-16)25-21(27)15-26-22(23(28)17-9-3-2-4-10-17)24(29)19-12-5-6-13-20(19)32(26,30)31/h2-14,28H,15H2,1H3,(H,25,27)/b23-22+.
What are the key properties of 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide?
2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 448.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 50993255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).