propan-2-yl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate

• ChemBase ID: 154789
• Molecular Formular: C12H14N2O3S3
• Molecular Mass: 330.44616
• Monoisotopic Mass: 330.01665532
• SMILES: Cc1csc(n1)NC(=O)C(=C1SCS1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C(=C1SCS1)C(=O)Nc1scc(n1)C)C
• InChI: InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
• InChIKey: WOUUWUGULFOVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate
• IUPAC Traditional name: isopropyl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate
• Synonyms: Mivotilate; 2-(1,3-Dithietan-2-ylidene)-3-[(4-methyl-2-thiazolyl)amino]-3-oxo-propanoic acid 1-methylethyl ester; Isopropyl-2-(1,3-dithietane-2-ylidene)-2[N-(4-methyl2-thiazol-2-yl)carbamoyl] acetate; YH439

Database IDs

• CAS Number: 130112-42-4
• MDL Number: MFCD02752797
• PubChem SID: 162248927
• PubChem CID: 148185

CALCULATED PROPERTIES

• Acid pKa: 10.474952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0402808
• LogD (pH = 7.4): 3.039939
• Log P: 3.040286
• Molar Refractivity: 92.889 cm^3
• Polarizability: 31.866117 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥5 mg/mL
• Apperance: solid

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H14N2O3S3

DETAILS

Sigma Aldrich - Y1646

Biochem/physiol Actions
YH439 is an aryl hydrocarbon receptor activator