(5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 295438
• Molecular Formular: C12H12N2OS2
• Molecular Mass: 264.36648
• Monoisotopic Mass: 264.03910501
• SMILES: CN(C)c1ccc(cc1)/C=C\1/C(=O)NC(=S)S1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/1\SC(=S)NC1=O)C
• InChI: InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)/b10-7-
• InChIKey: JJRVRELEASDUMY-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: (5Z)-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 4-Dimethylaminobenzalrhodanine; 5-(4-Dimethylaminobenzylidene)rhodanine 98%; 5-(4-二甲基氨基苯亚甲基)绕丹宁

Database IDs

• CAS Number: 536-17-4
• EC Number: 208-625-2
• MDL Number: MFCD00064857
• Beilstein Number: 189065
• Merck Index: 143231
• PubChem SID: 180680969
• PubChem CID: 1273212

CALCULATED PROPERTIES

• Acid pKa: 7.483518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.796961
• LogD (pH = 7.4): 2.589827
• Log P: 2.8478725
• Molar Refractivity: 78.6405 cm^3
• Polarizability: 29.373549 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-280°C

Safety Information

• RTECS: VI8090000
• TSCA Listed: 是

REFERENCES

• Reagent for detection of Ag, Hg, Cu, Au, Pt and Pd ions.