2-[2-(9H-xanthene-9-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 60499
• Molecular Formular: C19H14N2O4S
• Molecular Mass: 366.39046
• Monoisotopic Mass: 366.06742794
• SMILES: C(=O)(Nc1nc(CC(=O)O)cs1)C1c2c(Oc3c1cccc3)cccc2
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C19H14N2O4S/c22-16(23)9-11-10-26-19(20-11)21-18(24)17-12-5-1-3-7-14(12)25-15-8-4-2-6-13(15)17/h1-8,10,17H,9H2,(H,22,23)(H,20,21,24)
• InChIKey: ZTWMMZLMKYFUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(9H-xanthene-9-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(9H-xanthene-9-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(9H-Xanthen-9-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09271330
• PubChem SID: 162026240
• PubChem CID: 16489181

CALCULATED PROPERTIES

• Acid pKa: 3.4476864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5737373
• LogD (pH = 7.4): 0.22513364
• Log P: 3.615769
• Molar Refractivity: 96.1125 cm^3
• Polarizability: 36.420685 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false