2-[2,4-dioxo-5-(phenylamino)-1,3-thiazolidin-3-yl]acetic acid

• ChemBase ID: 113868
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: N1(C(=O)SC(C1=O)Nc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)SC(C1=O)Nc1ccccc1
• InChI: InChI=1S/C11H10N2O4S/c14-8(15)6-13-10(16)9(18-11(13)17)12-7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,14,15)
• InChIKey: TXUWWXHCSHTZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-dioxo-5-(phenylamino)-1,3-thiazolidin-3-yl]acetic acid
• IUPAC Traditional name: [2,4-dioxo-5-(phenylamino)-1,3-thiazolidin-3-yl]acetic acid
• Synonyms: (5-Anilino-2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD04141929
• PubChem SID: 162098819
• PubChem CID: 2771083

CALCULATED PROPERTIES

• Acid pKa: 3.5013676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8906034
• LogD (pH = 7.4): -2.2752216
• Log P: 1.0997565
• Molar Refractivity: 65.7098 cm^3
• Polarizability: 24.968826 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.127

Product Information

• Purity: 95+%