2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid

C19H17NO4S — CID 70271743

IUPAC2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
SMILESCc1cc(/C=C2\Sc3ccccc3N(CC(=O)O)C2=O)cc(C)c1O
InChIInChI=1S/C19H17NO4S/c1-11-7-13(8-12(2)18(11)23)9-16-19(24)20(10-17(21)22)14-5-3-4-6-15(14)25-16/h3-9,23H,10H2,1-2H3,(H,21,22)/b16-9-
InChIKeyOVSFKOMXHPYMFZ-SXGWCWSVSA-N
MW355.42 g/mol
LogP3.57
Rot. Bonds3

About 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid

2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid (PubChem CID 70271743) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
PubChem CID70271743
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
SMILESCc1cc(/C=C2\Sc3ccccc3N(CC(=O)O)C2=O)cc(C)c1O
InChIInChI=1S/C19H17NO4S/c1-11-7-13(8-12(2)18(11)23)9-16-19(24)20(10-17(21)22)14-5-3-4-6-15(14)25-16/h3-9,23H,10H2,1-2H3,(H,21,22)/b16-9-
InChIKeyOVSFKOMXHPYMFZ-SXGWCWSVSA-N
XLogP3.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.57
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-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
CID 54261890
(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-(2H-tetrazol-5-ylmethyl)-1,4-benzothiazin-3-one
CID 70342747
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 57312380
2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 4215951
(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
CID 139050499
2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 54061185
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
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]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid (CID 70271743) is 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid is Cc1cc(/C=C2\Sc3ccccc3N(CC(=O)O)C2=O)cc(C)c1O.
What is the InChIKey of 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The InChIKey is OVSFKOMXHPYMFZ-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-11-7-13(8-12(2)18(11)23)9-16-19(24)20(10-17(21)22)14-5-3-4-6-15(14)25-16/h3-9,23H,10H2,1-2H3,(H,21,22)/b16-9-.
What are the key properties of 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid has a molecular weight of 355.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid is sourced from PubChem (CID 70271743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).