4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one

C14H17NO2S — CID 84615367

IUPAC4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
SMILESC=CCCN1C(=O)CSc2cc(C(C)O)ccc21
InChIInChI=1S/C14H17NO2S/c1-3-4-7-15-12-6-5-11(10(2)16)8-13(12)18-9-14(15)17/h3,5-6,8,10,16H,1,4,7,9H2,2H3
InChIKeyHUTAPLZFOFYNJU-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.75
Rot. Bonds4

About 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one

4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one (PubChem CID 84615367) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
PubChem CID84615367
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
SMILESC=CCCN1C(=O)CSc2cc(C(C)O)ccc21
InChIInChI=1S/C14H17NO2S/c1-3-4-7-15-12-6-5-11(10(2)16)8-13(12)18-9-14(15)17/h3,5-6,8,10,16H,1,4,7,9H2,2H3
InChIKeyHUTAPLZFOFYNJU-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one (CID 84615367) is 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one is C=CCCN1C(=O)CSc2cc(C(C)O)ccc21.
What is the InChIKey of 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The InChIKey is HUTAPLZFOFYNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-4-7-15-12-6-5-11(10(2)16)8-13(12)18-9-14(15)17/h3,5-6,8,10,16H,1,4,7,9H2,2H3.
What are the key properties of 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one has a molecular weight of 263.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).