6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one

C14H18N2OS — CID 84615669

IUPAC6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
SMILESC=CCCN1C(=O)C(CC)Sc2ccc(N)cc21
InChIInChI=1S/C14H18N2OS/c1-3-5-8-16-11-9-10(15)6-7-13(11)18-12(4-2)14(16)17/h3,6-7,9,12H,1,4-5,8,15H2,2H3
InChIKeyNRDZZXIHOOGIEX-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.06
Rot. Bonds4

About 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one

6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one (PubChem CID 84615669) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
PubChem CID84615669
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
SMILESC=CCCN1C(=O)C(CC)Sc2ccc(N)cc21
InChIInChI=1S/C14H18N2OS/c1-3-5-8-16-11-9-10(15)6-7-13(11)18-12(4-2)14(16)17/h3,6-7,9,12H,1,4-5,8,15H2,2H3
InChIKeyNRDZZXIHOOGIEX-UHFFFAOYSA-N
XLogP3.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one (CID 84615669) is 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one is C=CCCN1C(=O)C(CC)Sc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one?
The InChIKey is NRDZZXIHOOGIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-3-5-8-16-11-9-10(15)6-7-13(11)18-12(4-2)14(16)17/h3,6-7,9,12H,1,4-5,8,15H2,2H3.
What are the key properties of 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one?
6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one has a molecular weight of 262.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).