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

C12H14N2O3S — CID 84615540

IUPAC3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC1Sc2cc(N)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C12H14N2O3S/c1-7-12(17)14(5-4-11(15)16)9-3-2-8(13)6-10(9)18-7/h2-3,6-7H,4-5,13H2,1H3,(H,15,16)
InChIKeyIJMIWBLHYPZNDJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.57
Rot. Bonds3

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

3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84615540) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
PubChem CID84615540
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC1Sc2cc(N)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C12H14N2O3S/c1-7-12(17)14(5-4-11(15)16)9-3-2-8(13)6-10(9)18-7/h2-3,6-7H,4-5,13H2,1H3,(H,15,16)
InChIKeyIJMIWBLHYPZNDJ-UHFFFAOYSA-N
XLogP1.57
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one
CID 84615543
2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615525
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
3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 4712804
6-amino-4-(hydrazinylmethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115260501
4-(2-fluoroethyl)-2-methyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615410
7-amino-4-cyclopentyl-2-methyl-1,4-benzothiazin-3-one
CID 84615562
3-(7-amino-2-ethyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 84615485
6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115216197
6-amino-4-[(2-fluorophenyl)methyl]-2-methyl-1,4-benzothiazin-3-one
CID 84615627
2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one
CID 84615397

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid (CID 84615540) is 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid is CC1Sc2cc(N)ccc2N(CCC(=O)O)C1=O.
What is the InChIKey of 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is IJMIWBLHYPZNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7-12(17)14(5-4-11(15)16)9-3-2-8(13)6-10(9)18-7/h2-3,6-7H,4-5,13H2,1H3,(H,15,16).
What are the key properties of 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
3-(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, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84615540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).