4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid

C24H17NO7S — CID 46230748

IUPAC4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H17NO7S/c26-19(15-10-12-17(13-11-15)24(29)30)14-25-21(22(27)16-6-2-1-3-7-16)23(28)18-8-4-5-9-20(18)33(25,31)32/h1-13,27H,14H2,(H,29,30)/b22-21+
InChIKeyCMTJAJKKLKKKHV-QURGRASLSA-N
MW463.47 g/mol
LogP3.38
Rot. Bonds5

About 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid

4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid (PubChem CID 46230748) has the molecular formula C24H17NO7S and a molecular weight of 463.47 g/mol. Its IUPAC name is 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid
PubChem CID46230748
Molecular FormulaC24H17NO7S
Molecular Weight463.47 g/mol
Exact Mass463.07
IUPAC Name4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H17NO7S/c26-19(15-10-12-17(13-11-15)24(29)30)14-25-21(22(27)16-6-2-1-3-7-16)23(28)18-8-4-5-9-20(18)33(25,31)32/h1-13,27H,14H2,(H,29,30)/b22-21+
InChIKeyCMTJAJKKLKKKHV-QURGRASLSA-N
XLogP3.38
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid?
The IUPAC name of 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid (CID 46230748) is 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid?
The canonical SMILES for 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid is O=C(O)c1ccc(C(=O)CN2/C(=C(/O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid?
The InChIKey is CMTJAJKKLKKKHV-QURGRASLSA-N. The full InChI is InChI=1S/C24H17NO7S/c26-19(15-10-12-17(13-11-15)24(29)30)14-25-21(22(27)16-6-2-1-3-7-16)23(28)18-8-4-5-9-20(18)33(25,31)32/h1-13,27H,14H2,(H,29,30)/b22-21+.
What are the key properties of 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid?
4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid has a molecular weight of 463.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoic acid is sourced from PubChem (CID 46230748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).