7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one

C14H15NO3S — CID 84615326

IUPAC7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
SMILESCC(=O)CCN1C(=O)CSc2cc(C(C)=O)ccc21
InChIInChI=1S/C14H15NO3S/c1-9(16)5-6-15-12-4-3-11(10(2)17)7-13(12)19-8-14(15)18/h3-4,7H,5-6,8H2,1-2H3
InChIKeyBMQSGHKJHDMQSW-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.31
Rot. Bonds4

About 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one

7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one (PubChem CID 84615326) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
PubChem CID84615326
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
SMILESCC(=O)CCN1C(=O)CSc2cc(C(C)=O)ccc21
InChIInChI=1S/C14H15NO3S/c1-9(16)5-6-15-12-4-3-11(10(2)17)7-13(12)19-8-14(15)18/h3-4,7H,5-6,8H2,1-2H3
InChIKeyBMQSGHKJHDMQSW-UHFFFAOYSA-N
XLogP2.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one
CID 84615317
4-(2-fluoroethyl)-7-propanoyl-1,4-benzothiazin-3-one
CID 84615390
6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84614731
4-ethyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615377
2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615306
7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100005
(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921925
1-(7-acetyl-10-ethylphenothiazin-3-yl)ethanone
CID 86059612
4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 84616292
7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one
CID 70311021
4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
CID 9327474
methyl 4-(7-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616109

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one?
The IUPAC name of 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one (CID 84615326) is 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one is CC(=O)CCN1C(=O)CSc2cc(C(C)=O)ccc21.
What is the InChIKey of 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one?
The InChIKey is BMQSGHKJHDMQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(16)5-6-15-12-4-3-11(10(2)17)7-13(12)19-8-14(15)18/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one?
7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one has a molecular weight of 277.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).