3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one

C19H19NO4S — CID 71965394

IUPAC3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCC(C)CN1C(=Cc2ccc(O)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H19NO4S/c1-13(2)12-20-17(11-14-7-9-15(21)10-8-14)19(22)16-5-3-4-6-18(16)25(20,23)24/h3-11,13,21H,12H2,1-2H3
InChIKeyPWIIJFOGPFCAGS-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.28
Rot. Bonds3

About 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one

3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 71965394) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID71965394
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCC(C)CN1C(=Cc2ccc(O)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H19NO4S/c1-13(2)12-20-17(11-14-7-9-15(21)10-8-14)19(22)16-5-3-4-6-18(16)25(20,23)24/h3-11,13,21H,12H2,1-2H3
InChIKeyPWIIJFOGPFCAGS-UHFFFAOYSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one
CID 71965438
2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71830005
ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
CID 53400137
(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
CID 17038677
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
CID 53399792
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
CID 71965035
anthracene-9,10-dione;benzene-1,4-diol
CID 70474233
2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63630263
(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one
CID 42537454
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 65014642

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 71965394) is 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one is CC(C)CN1C(=Cc2ccc(O)cc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is PWIIJFOGPFCAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-13(2)12-20-17(11-14-7-9-15(21)10-8-14)19(22)16-5-3-4-6-18(16)25(20,23)24/h3-11,13,21H,12H2,1-2H3.
What are the key properties of 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one?
3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 357.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 71965394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).