6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one

C14H17NO3S — CID 84614731

IUPAC6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
SMILESCC(=O)CCN1C(=O)CSc2ccc(C(C)O)cc21
InChIInChI=1S/C14H17NO3S/c1-9(16)5-6-15-12-7-11(10(2)17)3-4-13(12)19-8-14(15)18/h3-4,7,10,17H,5-6,8H2,1-2H3
InChIKeyXKAQYEPPSPOPFI-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.16
Rot. Bonds4

About 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one

6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one (PubChem CID 84614731) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
PubChem CID84614731
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
SMILESCC(=O)CCN1C(=O)CSc2ccc(C(C)O)cc21
InChIInChI=1S/C14H17NO3S/c1-9(16)5-6-15-12-7-11(10(2)17)3-4-13(12)19-8-14(15)18/h3-4,7,10,17H,5-6,8H2,1-2H3
InChIKeyXKAQYEPPSPOPFI-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100035
7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84615326
4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615367
7-(1-hydroxyethyl)-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615347
7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615358
4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615350
methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 115232222
4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 84616292
2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid
CID 84615356
4-cyclohexyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615366
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one (CID 84614731) is 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one is CC(=O)CCN1C(=O)CSc2ccc(C(C)O)cc21.
What is the InChIKey of 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one?
The InChIKey is XKAQYEPPSPOPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(16)5-6-15-12-7-11(10(2)17)3-4-13(12)19-8-14(15)18/h3-4,7,10,17H,5-6,8H2,1-2H3.
What are the key properties of 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one?
6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one has a molecular weight of 279.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84614731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).