2-(thiomorpholin-4-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 59749
• Molecular Formular: C8H10N2O2S2
• Molecular Mass: 230.3072
• Monoisotopic Mass: 230.01836957
• SMILES: n1c(scc1C(=O)O)N1CCSCC1
• Canonical SMILES: OC(=O)c1csc(n1)N1CCSCC1
• InChI: InChI=1S/C8H10N2O2S2/c11-7(12)6-5-14-8(9-6)10-1-3-13-4-2-10/h5H,1-4H2,(H,11,12)
• InChIKey: OACNPNBVURAKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Thiomorpholin-4-yl-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11108869
• PubChem SID: 162064512
• PubChem CID: 33748292

CALCULATED PROPERTIES

• Acid pKa: 3.9243817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24505123
• LogD (pH = 7.4): -1.3727953
• Log P: 1.8289244
• Molar Refractivity: 57.4126 cm^3
• Polarizability: 21.401154 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false