methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate

C25H19NO7S — CID 75180017

IUPACmethyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CN2C(=C(O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C25H19NO7S/c1-33-25(30)18-13-11-16(12-14-18)20(27)15-26-22(23(28)17-7-3-2-4-8-17)24(29)19-9-5-6-10-21(19)34(26,31)32/h2-14,28H,15H2,1H3
InChIKeyAASGHIKVNJSKQO-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.47
Rot. Bonds5

About methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate

methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate (PubChem CID 75180017) has the molecular formula C25H19NO7S and a molecular weight of 477.49 g/mol. Its IUPAC name is methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate
PubChem CID75180017
Molecular FormulaC25H19NO7S
Molecular Weight477.49 g/mol
Exact Mass477.09
IUPAC Namemethyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CN2C(=C(O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C25H19NO7S/c1-33-25(30)18-13-11-16(12-14-18)20(27)15-26-22(23(28)17-7-3-2-4-8-17)24(29)19-9-5-6-10-21(19)34(26,31)32/h2-14,28H,15H2,1H3
InChIKeyAASGHIKVNJSKQO-UHFFFAOYSA-N
XLogP3.47
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
CID 1042998
N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993037
N-(2-chlorophenyl)-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993326
2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
CID 50993255
2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 1490609
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
CID 75179979
4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
CID 67764766
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate?
The IUPAC name of methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate (CID 75180017) is methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate is COC(=O)c1ccc(C(=O)CN2C(=C(O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate?
The InChIKey is AASGHIKVNJSKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7S/c1-33-25(30)18-13-11-16(12-14-18)20(27)15-26-22(23(28)17-7-3-2-4-8-17)24(29)19-9-5-6-10-21(19)34(26,31)32/h2-14,28H,15H2,1H3.
What are the key properties of methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate?
methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate has a molecular weight of 477.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate is sourced from PubChem (CID 75180017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).