3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one

C23H17NO5S — CID 1042998

IUPAC3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
SMILESO=C(CN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C23H17NO5S/c25-19(16-9-3-1-4-10-16)15-24-21(22(26)17-11-5-2-6-12-17)23(27)18-13-7-8-14-20(18)30(24,28)29/h1-14,26H,15H2
InChIKeyLFTBFRCWCUHJIO-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.68
Rot. Bonds4

About 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one

3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one (PubChem CID 1042998) has the molecular formula C23H17NO5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
PubChem CID1042998
Molecular FormulaC23H17NO5S
Molecular Weight419.46 g/mol
Exact Mass419.08
IUPAC Name3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
SMILESO=C(CN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C23H17NO5S/c25-19(16-9-3-1-4-10-16)15-24-21(22(26)17-11-5-2-6-12-17)23(27)18-13-7-8-14-20(18)30(24,28)29/h1-14,26H,15H2
InChIKeyLFTBFRCWCUHJIO-UHFFFAOYSA-N
XLogP3.68
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.68
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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Related Compounds

methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate
CID 75180017
N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993037
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
CID 75179979
N-(2-chlorophenyl)-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993326
2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 1490609
2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
CID 50993255
4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
CID 67764766
(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one
CID 155549972
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
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
3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 67994851
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one?
The IUPAC name of 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one (CID 1042998) is 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one?
The canonical SMILES for 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one is O=C(CN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one?
The InChIKey is LFTBFRCWCUHJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S/c25-19(16-9-3-1-4-10-16)15-24-21(22(26)17-11-5-2-6-12-17)23(27)18-13-7-8-14-20(18)30(24,28)29/h1-14,26H,15H2.
What are the key properties of 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one?
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one has a molecular weight of 419.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one is sourced from PubChem (CID 1042998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).