2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid

C12H14N2O3S — CID 84615525

IUPAC2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC1Sc2cc(N)ccc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C12H14N2O3S/c1-6(12(16)17)14-9-4-3-8(13)5-10(9)18-7(2)11(14)15/h3-7H,13H2,1-2H3,(H,16,17)
InChIKeyJGVLHMGNONRPAQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.57
Rot. Bonds2

About 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid

2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84615525) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
PubChem CID84615525
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC1Sc2cc(N)ccc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C12H14N2O3S/c1-6(12(16)17)14-9-4-3-8(13)5-10(9)18-7(2)11(14)15/h3-7H,13H2,1-2H3,(H,16,17)
InChIKeyJGVLHMGNONRPAQ-UHFFFAOYSA-N
XLogP1.57
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615491
3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615540
7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one
CID 84615543
7-amino-4-cyclopentyl-2-methyl-1,4-benzothiazin-3-one
CID 84615562
7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one
CID 3694409
6-amino-4-(hydrazinylmethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115260501
6-amino-4-(3-aminopropyl)-2-methyl-1,4-benzothiazin-3-one
CID 115197127
7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one
CID 10948965
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 79180820
6-amino-2-methyl-4-(oxan-4-yl)-1,4-benzothiazin-3-one
CID 84615633
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3381852
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid (CID 84615525) is 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid is CC1Sc2cc(N)ccc2N(C(C)C(=O)O)C1=O.
What is the InChIKey of 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is JGVLHMGNONRPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-6(12(16)17)14-9-4-3-8(13)5-10(9)18-7(2)11(14)15/h3-7H,13H2,1-2H3,(H,16,17).
What are the key properties of 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84615525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).