2-(2-amino-4-oxo-5,6-dihydro-4H-1,3-thiazin-5-yl)acetic acid

• ChemBase ID: 18611
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: N1=C(SCC(C1=O)CC(=O)O)N
• Canonical SMILES: NC1=NC(=O)C(CS1)CC(=O)O
• InChI: InChI=1S/C6H8N2O3S/c7-6-8-5(11)3(2-12-6)1-4(9)10/h3H,1-2H2,(H,9,10)(H2,7,8,11)
• InChIKey: XYKLYPRADSXSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-oxo-5,6-dihydro-4H-1,3-thiazin-5-yl)acetic acid
• IUPAC Traditional name: (2-amino-4-oxo-5,6-dihydro-1,3-thiazin-5-yl)acetic acid; 2-(2-amino-4-oxo-5,6-dihydro-1,3-thiazin-5-yl)acetic acid
• Synonyms: 2-(2-amino-4-oxo-5,6-dihydro-4H-1,3-thiazin-5-yl)acetic acid; (2-Amino-4-oxo-5,6-dihydro-4H-[1,3]thiazin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD00476172
• PubChem SID: 160981918
• PubChem CID: 536159

CALCULATED PROPERTIES

• Acid pKa: 3.9049888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.149188
• LogD (pH = 7.4): -3.7592397
• Log P: -0.5481576
• Molar Refractivity: 42.9607 cm^3
• Polarizability: 16.752056 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false