3-[(5E)-5-(2H-chromen-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

• ChemBase ID: 220412
• Molecular Formular: C16H13NO5S
• Molecular Mass: 331.34312
• Monoisotopic Mass: 331.05144352
• SMILES: N1(C(=O)S/C(=C/C2=Cc3c(OC2)cccc3)/C1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)S/C(=C/C2=Cc3c(OC2)cccc3)/C1=O
• InChI: InChI=1S/C16H13NO5S/c18-14(19)5-6-17-15(20)13(23-16(17)21)8-10-7-11-3-1-2-4-12(11)22-9-10/h1-4,7-8H,5-6,9H2,(H,18,19)/b13-8+
• InChIKey: PACFMSWVVSHZDZ-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5E)-5-(2H-chromen-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(5E)-5-(2H-chromen-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

Database IDs

• PubChem SID: 164276322
• PubChem CID: 17572224

CALCULATED PROPERTIES

• Acid pKa: 3.7230272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13721643
• LogD (pH = 7.4): -1.6567063
• Log P: 1.6393427
• Molar Refractivity: 86.4789 cm^3
• Polarizability: 32.523476 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds