methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate

C18H16N2O4S — CID 2872678

IUPACmethyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-18(23)11-6-8-12(9-7-11)19-16(21)10-15-17(22)20-13-4-2-3-5-14(13)25-15/h2-9,15H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyCADVZYIHYGAPJD-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.91
Rot. Bonds4

About methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate

methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate (PubChem CID 2872678) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
PubChem CID2872678
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-18(23)11-6-8-12(9-7-11)19-16(21)10-15-17(22)20-13-4-2-3-5-14(13)25-15/h2-9,15H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyCADVZYIHYGAPJD-UHFFFAOYSA-N
XLogP2.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate (CID 2872678) is methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate?
The InChIKey is CADVZYIHYGAPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-18(23)11-6-8-12(9-7-11)19-16(21)10-15-17(22)20-13-4-2-3-5-14(13)25-15/h2-9,15H,10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate?
methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate has a molecular weight of 356.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2872678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).