7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one

C13H16N2OS — CID 84615543

IUPAC7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one
SMILESC=C(C)CN1C(=O)C(C)Sc2cc(N)ccc21
InChIInChI=1S/C13H16N2OS/c1-8(2)7-15-11-5-4-10(14)6-12(11)17-9(3)13(15)16/h4-6,9H,1,7,14H2,2-3H3
InChIKeyOQWNYGLFWCPCQH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.67
Rot. Bonds2

About 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one

7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one (PubChem CID 84615543) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one
PubChem CID84615543
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one
SMILESC=C(C)CN1C(=O)C(C)Sc2cc(N)ccc21
InChIInChI=1S/C13H16N2OS/c1-8(2)7-15-11-5-4-10(14)6-12(11)17-9(3)13(15)16/h4-6,9H,1,7,14H2,2-3H3
InChIKeyOQWNYGLFWCPCQH-UHFFFAOYSA-N
XLogP2.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.67
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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Related Compounds

3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615540
6-amino-4-(hydrazinylmethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115260501
2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615525
7-amino-4-cyclopentyl-2-methyl-1,4-benzothiazin-3-one
CID 84615562
6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one
CID 115197127
7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one
CID 84615205
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28815914
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde
CID 84616022
2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one
CID 84615397
6-amino-4-[(2-fluorophenyl)methyl]-2-methyl-1,4-benzothiazin-3-one
CID 84615627
2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide
CID 21303121
4-(2-fluoroethyl)-2-methyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615410

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one?
The IUPAC name of 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one (CID 84615543) is 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one is C=C(C)CN1C(=O)C(C)Sc2cc(N)ccc21.
What is the InChIKey of 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one?
The InChIKey is OQWNYGLFWCPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8(2)7-15-11-5-4-10(14)6-12(11)17-9(3)13(15)16/h4-6,9H,1,7,14H2,2-3H3.
What are the key properties of 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one?
7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one has a molecular weight of 248.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).