[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid

C20H22NO5PS — CID 54528640

IUPAC[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
SMILESCC(C)(C)c1cc(C=C2Sc3ccccc3N(CP(=O)(O)O)C2=O)ccc1O
InChIInChI=1S/C20H22NO5PS/c1-20(2,3)14-10-13(8-9-16(14)22)11-18-19(23)21(12-27(24,25)26)15-6-4-5-7-17(15)28-18/h4-11,22H,12H2,1-3H3,(H2,24,25,26)
InChIKeyYUXVFVNPKMNMKX-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.30
Rot. Bonds3

About [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid

[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid (PubChem CID 54528640) has the molecular formula C20H22NO5PS and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
PubChem CID54528640
Molecular FormulaC20H22NO5PS
Molecular Weight419.44 g/mol
Exact Mass419.10
IUPAC Name[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
SMILESCC(C)(C)c1cc(C=C2Sc3ccccc3N(CP(=O)(O)O)C2=O)ccc1O
InChIInChI=1S/C20H22NO5PS/c1-20(2,3)14-10-13(8-9-16(14)22)11-18-19(23)21(12-27(24,25)26)15-6-4-5-7-17(15)28-18/h4-11,22H,12H2,1-3H3,(H2,24,25,26)
InChIKeyYUXVFVNPKMNMKX-UHFFFAOYSA-N
XLogP4.30
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid
CID 19423123
2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 54061185
4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 57312380
methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 70270380
(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936453
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one
CID 57169058
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid
CID 19423065
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 123567979

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid?
The IUPAC name of [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid (CID 54528640) is [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid.
What is the SMILES notation for [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid?
The canonical SMILES for [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid is CC(C)(C)c1cc(C=C2Sc3ccccc3N(CP(=O)(O)O)C2=O)ccc1O.
What is the InChIKey of [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid?
The InChIKey is YUXVFVNPKMNMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO5PS/c1-20(2,3)14-10-13(8-9-16(14)22)11-18-19(23)21(12-27(24,25)26)15-6-4-5-7-17(15)28-18/h4-11,22H,12H2,1-3H3,(H2,24,25,26).
What are the key properties of [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid?
[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid has a molecular weight of 419.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid is sourced from PubChem (CID 54528640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).