7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one

C16H19NO2S — CID 84615176

IUPAC7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
SMILESC=CCCN1C(=O)C(CC)Sc2cc(C(C)=O)ccc21
InChIInChI=1S/C16H19NO2S/c1-4-6-9-17-13-8-7-12(11(3)18)10-15(13)20-14(5-2)16(17)19/h4,7-8,10,14H,1,5-6,9H2,2-3H3
InChIKeyFZOPOMQJKIGZNS-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.68
Rot. Bonds5

About 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one

7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one (PubChem CID 84615176) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
PubChem CID84615176
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
SMILESC=CCCN1C(=O)C(CC)Sc2cc(C(C)=O)ccc21
InChIInChI=1S/C16H19NO2S/c1-4-6-9-17-13-8-7-12(11(3)18)10-15(13)20-14(5-2)16(17)19/h4,7-8,10,14H,1,5-6,9H2,2-3H3
InChIKeyFZOPOMQJKIGZNS-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
CID 84615669
2-ethyl-4-(2-fluoroethyl)-7-propanoyl-1,4-benzothiazin-3-one
CID 84615429
7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one
CID 84615205
2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one
CID 84615397
2-ethyl-4-(2-hydroxyethyl)-6-propanoyl-1,4-benzothiazin-3-one
CID 84615094
1-(7-acetyl-10-ethylphenothiazin-3-yl)ethanone
CID 86059612
2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one
CID 84615087
6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 84614787
4-(2-fluoroethyl)-2-methyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615410
6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615651
7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one
CID 84615776
7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84615326

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one (CID 84615176) is 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one is C=CCCN1C(=O)C(CC)Sc2cc(C(C)=O)ccc21.
What is the InChIKey of 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one?
The InChIKey is FZOPOMQJKIGZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-6-9-17-13-8-7-12(11(3)18)10-15(13)20-14(5-2)16(17)19/h4,7-8,10,14H,1,5-6,9H2,2-3H3.
What are the key properties of 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one?
7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one has a molecular weight of 289.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).