7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid

C17H22N2O4S — CID 119227237

IUPAC7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H22N2O4S/c20-15(18-10-6-2-1-3-9-17(22)23)11-19-13-7-4-5-8-14(13)24-12-16(19)21/h4-5,7-8H,1-3,6,9-12H2,(H,18,20)(H,22,23)
InChIKeyKEYDCWPLXBJUKY-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.28
Rot. Bonds9

About 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid

7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid (PubChem CID 119227237) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
PubChem CID119227237
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H22N2O4S/c20-15(18-10-6-2-1-3-9-17(22)23)11-19-13-7-4-5-8-14(13)24-12-16(19)21/h4-5,7-8H,1-3,6,9-12H2,(H,18,20)(H,22,23)
InChIKeyKEYDCWPLXBJUKY-UHFFFAOYSA-N
XLogP2.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-phenoxyethyl)acetamide
CID 18111140
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 37393707
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
5-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119235203
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51218542
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3690841
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid (CID 119227237) is 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid?
The InChIKey is KEYDCWPLXBJUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-15(18-10-6-2-1-3-9-17(22)23)11-19-13-7-4-5-8-14(13)24-12-16(19)21/h4-5,7-8H,1-3,6,9-12H2,(H,18,20)(H,22,23).
What are the key properties of 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid?
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid has a molecular weight of 350.44 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 119227237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).