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

• ChemBase ID: 109903
• Molecular Formular: C14H16N2OS2
• Molecular Mass: 292.41964
• Monoisotopic Mass: 292.07040514
• SMILES: CCN(CC)c1ccc(cc1)/C=C\1/SC(=S)NC1=O
• Canonical SMILES: CCN(c1ccc(cc1)/C=C\1/SC(=S)NC1=O)CC
• InChI: InChI=1S/C14H16N2OS2/c1-3-16(4-2)11-7-5-10(6-8-11)9-12-13(17)15-14(18)19-12/h5-9H,3-4H2,1-2H3,(H,15,17,18)
• InChIKey: CWQLQYNQWCTDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(diethylamino)phenyl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 5-{[4-(diethylamino)phenyl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 5-[4-(Diethylamino)benzylidene]rhodanine; p-DIETHYLAMINOBENZYLIDENE RHODANINE; 5-(4-二乙氨苄烯)罗丹宁

Database IDs

• CAS Number: 35778-58-6
• EC Number: 252-723-8
• MDL Number: MFCD00193758
• PubChem SID: 24859219; 162095687
• PubChem CID: 1237172

CALCULATED PROPERTIES

• Acid pKa: 7.4865484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3052335
• LogD (pH = 7.4): 3.2998185
• Log P: 3.5614884
• Molar Refractivity: 88.1377 cm^3
• Polarizability: 33.0621 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161°C; 161-164 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Grade: technical grade
• Empirical Formula (Hill Notation): C14H16N2OS2

DETAILS

MP Biomedicals - 05212950

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 323152

Packaging
5 g in glass bottle