2,2-dioxo-6-phenyl-3H,4H-2λ6,8,1,5-[1,3]thiazolo[2,3-c][1λ6,2,4]thiadiazine-7-carboxylic acid

• ChemBase ID: 264407
• Molecular Formular: C12H10N2O4S2
• Molecular Mass: 310.3488
• Monoisotopic Mass: 310.00819881
• SMILES: c12=NS(=O)(=O)CCn2c(c(s1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1sc2=NS(=O)(=O)CCn2c1c1ccccc1
• InChI: InChI=1S/C12H10N2O4S2/c15-11(16)10-9(8-4-2-1-3-5-8)14-6-7-20(17,18)13-12(14)19-10/h1-5H,6-7H2,(H,15,16)
• InChIKey: PULZBSDJPIMYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dioxo-6-phenyl-3H,4H-2λ^6,8,1,5-[1,3]thiazolo[2,3-c][1λ^6,2,4]thiadiazine-7-carboxylic acid
• IUPAC Traditional name: 2,2-dioxo-6-phenyl-3H,4H-2λ^6,8,1,5-[1,3]thiazolo[2,3-c][1λ^6,2,4]thiadiazine-7-carboxylic acid
• Synonyms: 2,2-dioxo-6-phenyl-3H,4H-2$l^{6},8,1,5000000-[1,3]thiazolo[2,3-c][1,2,4]thiadiazine-7-carboxylic acid

Database IDs

• MDL Number: MFCD13368214
• PubChem SID: 164320317
• PubChem CID: 47002199

CALCULATED PROPERTIES

• Acid pKa: 2.632087
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2901616
• LogD (pH = 7.4): -3.0108445
• Log P: 0.49435773
• Molar Refractivity: 76.3 cm^3
• Polarizability: 29.498678 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%