6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid

C14H17NO3S — CID 43579785

IUPAC6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C14H17NO3S/c16-13(7-3-4-8-14(17)18)15-9-10-19-12-6-2-1-5-11(12)15/h1-2,5-6H,3-4,7-10H2,(H,17,18)
InChIKeyRYRSJSHAXHHBIM-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.77
Rot. Bonds5

About 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid

6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid (PubChem CID 43579785) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
PubChem CID43579785
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C14H17NO3S/c16-13(7-3-4-8-14(17)18)15-9-10-19-12-6-2-1-5-11(12)15/h1-2,5-6H,3-4,7-10H2,(H,17,18)
InChIKeyRYRSJSHAXHHBIM-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56566793
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide
CID 56565403
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
CID 56559959

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid (CID 43579785) is 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid is O=C(O)CCCCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid?
The InChIKey is RYRSJSHAXHHBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(7-3-4-8-14(17)18)15-9-10-19-12-6-2-1-5-11(12)15/h1-2,5-6H,3-4,7-10H2,(H,17,18).
What are the key properties of 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid?
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid is sourced from PubChem (CID 43579785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).