7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one

C13H14N2OS — CID 84615511

IUPAC7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one
SMILESC#CCN1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C13H14N2OS/c1-4-7-15-10-6-5-9(14)8-11(10)17-13(2,3)12(15)16/h1,5-6,8H,7,14H2,2-3H3
InChIKeyDEIWBDGBTUIOFM-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.12
Rot. Bonds1

About 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one

7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one (PubChem CID 84615511) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one
PubChem CID84615511
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one
SMILESC#CCN1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C13H14N2OS/c1-4-7-15-10-6-5-9(14)8-11(10)17-13(2,3)12(15)16/h1,5-6,8H,7,14H2,2-3H3
InChIKeyDEIWBDGBTUIOFM-UHFFFAOYSA-N
XLogP2.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615500
7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84615507
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
CID 84615505
7-amino-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615499
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615491
6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82162379
3-(7-amino-2-ethyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 84615485
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
CID 84616055
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one
CID 71692507
7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615700
5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one
CID 166441542

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one (CID 84615511) is 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one is C#CCN1C(=O)C(C)(C)Sc2cc(N)ccc21.
What is the InChIKey of 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one?
The InChIKey is DEIWBDGBTUIOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-4-7-15-10-6-5-9(14)8-11(10)17-13(2,3)12(15)16/h1,5-6,8H,7,14H2,2-3H3.
What are the key properties of 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one?
7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one has a molecular weight of 246.33 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).