4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid

C27H33NO4S — CID 57312380

IUPAC4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
SMILESCC(C)(C)c1cc(C=C2Sc3ccccc3N(CCCC(=O)O)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33NO4S/c1-26(2,3)18-14-17(15-19(24(18)31)27(4,5)6)16-22-25(32)28(13-9-12-23(29)30)20-10-7-8-11-21(20)33-22/h7-8,10-11,14-16,31H,9,12-13H2,1-6H3,(H,29,30)
InChIKeyLOTFBIQHOWLQLP-UHFFFAOYSA-N
MW467.63 g/mol
LogP6.33
Rot. Bonds5

About 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid

4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid (PubChem CID 57312380) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
PubChem CID57312380
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Name4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
SMILESCC(C)(C)c1cc(C=C2Sc3ccccc3N(CCCC(=O)O)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33NO4S/c1-26(2,3)18-14-17(15-19(24(18)31)27(4,5)6)16-22-25(32)28(13-9-12-23(29)30)20-10-7-8-11-21(20)33-22/h7-8,10-11,14-16,31H,9,12-13H2,1-6H3,(H,29,30)
InChIKeyLOTFBIQHOWLQLP-UHFFFAOYSA-N
XLogP6.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 54061185
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
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153325
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
CID 139050499
[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
CID 54528640
4-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652994
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 70270380
5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757406
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The IUPAC name of 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid (CID 57312380) is 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid is CC(C)(C)c1cc(C=C2Sc3ccccc3N(CCCC(=O)O)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The InChIKey is LOTFBIQHOWLQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-26(2,3)18-14-17(15-19(24(18)31)27(4,5)6)16-22-25(32)28(13-9-12-23(29)30)20-10-7-8-11-21(20)33-22/h7-8,10-11,14-16,31H,9,12-13H2,1-6H3,(H,29,30).
What are the key properties of 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid has a molecular weight of 467.63 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid is sourced from PubChem (CID 57312380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).