7-amino-4-but-3-enyl-1,4-benzothiazin-3-one

C12H14N2OS — CID 84615615

IUPAC7-amino-4-but-3-enyl-1,4-benzothiazin-3-one
SMILESC=CCCN1C(=O)CSc2cc(N)ccc21
InChIInChI=1S/C12H14N2OS/c1-2-3-6-14-10-5-4-9(13)7-11(10)16-8-12(14)15/h2,4-5,7H,1,3,6,8,13H2
InChIKeyMPONGZSUHVSNJZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.28
Rot. Bonds3

About 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one

7-amino-4-but-3-enyl-1,4-benzothiazin-3-one (PubChem CID 84615615) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-amino-4-but-3-enyl-1,4-benzothiazin-3-one
PubChem CID84615615
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name7-amino-4-but-3-enyl-1,4-benzothiazin-3-one
SMILESC=CCCN1C(=O)CSc2cc(N)ccc21
InChIInChI=1S/C12H14N2OS/c1-2-3-6-14-10-5-4-9(13)7-11(10)16-8-12(14)15/h2,4-5,7H,1,3,6,8,13H2
InChIKeyMPONGZSUHVSNJZ-UHFFFAOYSA-N
XLogP2.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one (CID 84615615) is 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one is C=CCCN1C(=O)CSc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one?
The InChIKey is MPONGZSUHVSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-3-6-14-10-5-4-9(13)7-11(10)16-8-12(14)15/h2,4-5,7H,1,3,6,8,13H2.
What are the key properties of 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one?
7-amino-4-but-3-enyl-1,4-benzothiazin-3-one has a molecular weight of 234.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-but-3-enyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).