2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid

C17H13NO3S — CID 139048746

IUPAC2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIInChI=1S/C17H13NO3S/c19-16(20)11-18-13-8-4-5-9-14(13)22-15(17(18)21)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20)/b15-10-
InChIKeyAJUBWSNYJPMTPI-GDNBJRDFSA-N
MW311.36 g/mol
LogP3.25
Rot. Bonds3

About 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid

2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid (PubChem CID 139048746) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
PubChem CID139048746
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIInChI=1S/C17H13NO3S/c19-16(20)11-18-13-8-4-5-9-14(13)22-15(17(18)21)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20)/b15-10-
InChIKeyAJUBWSNYJPMTPI-GDNBJRDFSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743
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
1-[2-(2-benzylidene-3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-4-carboxamide
CID 5020548
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
(5E)-5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2270543
(5Z)-5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2270544
2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylethyl)acetamide
CID 156601403
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 156601400

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid (CID 139048746) is 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21.
What is the InChIKey of 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The InChIKey is AJUBWSNYJPMTPI-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-16(20)11-18-13-8-4-5-9-14(13)22-15(17(18)21)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20)/b15-10-.
What are the key properties of 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid is sourced from PubChem (CID 139048746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).