sodium 2-{5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}acetate

• ChemBase ID: 158586
• Molecular Formular: C12H13N2NaO3S3
• Molecular Mass: 352.42799
• Monoisotopic Mass: 351.99859957
• SMILES: C/C(=C\1/C(=O)N(C(=S)S1)CC(=O)[O-])/C=C/1\N(CCS1)C.[Na+]
• Canonical SMILES: [O-]C(=O)CN1C(=S)S/C(=C(/C=C\2/SCCN2C)\C)/C1=O.[Na+]
• InChI: InChI=1S/C12H14N2O3S3.Na/c1-7(5-8-13(2)3-4-19-8)10-11(17)14(6-9(15)16)12(18)20-10;/h5H,3-4,6H2,1-2H3,(H,15,16);/q;+1/p-1
• InChIKey: PKVRQWIDQPNCPF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}acetate
• IUPAC Traditional name: sodium 2-{5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}acetate
• Synonyms: 5-[1-Methyl-2-(3-methyl-2-thiazolidinylidene)ethylidene]-3-rhodanineacetic acid sodium salt

Database IDs

• CAS Number: 144940-73-8
• EC Number: 247-164-1
• MDL Number: MFCD00192306
• PubChem SID: 162252722; 24864069
• PubChem CID: 23676757

CALCULATED PROPERTIES

• Acid pKa: 3.1937857
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40733904
• LogD (pH = 7.4): -1.493593
• Log P: 0.08121175
• Molar Refractivity: 108.8576 cm^3
• Polarizability: 33.28819 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 °C (dec.)(lit.)
• Absorption Wavelength: λmax 486 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C12H13N2NaO3S3