6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one

C16H16N2OS — CID 50878239

IUPAC6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(Cc2ccccc2)Sc2ccc(N)cc21
InChIInChI=1S/C16H16N2OS/c1-18-13-10-12(17)7-8-14(13)20-15(16(18)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9,17H2,1H3
InChIKeyYQWKQQKLRAPZQS-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.95
Rot. Bonds2

About 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one

6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one (PubChem CID 50878239) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one
PubChem CID50878239
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(Cc2ccccc2)Sc2ccc(N)cc21
InChIInChI=1S/C16H16N2OS/c1-18-13-10-12(17)7-8-14(13)20-15(16(18)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9,17H2,1H3
InChIKeyYQWKQQKLRAPZQS-UHFFFAOYSA-N
XLogP2.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one (CID 50878239) is 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one is CN1C(=O)C(Cc2ccccc2)Sc2ccc(N)cc21.
What is the InChIKey of 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is YQWKQQKLRAPZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-18-13-10-12(17)7-8-14(13)20-15(16(18)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9,17H2,1H3.
What are the key properties of 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one?
6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 284.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 50878239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).