3-ethyl-5-[2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

• ChemBase ID: 138748
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: CCN1C(=O)/C(=C\C=C\2/N(CCS2)C)/OC1=S
• Canonical SMILES: CCN1C(=S)O/C(=C/C=C\2/SCCN2C)/C1=O
• InChI: InChI=1S/C11H14N2O2S2/c1-3-13-10(14)8(15-11(13)16)4-5-9-12(2)6-7-17-9/h4-5H,3,6-7H2,1-2H3
• InChIKey: SAEAAROWQNNEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-[2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
• IUPAC Traditional name: 3-ethyl-5-[2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
• Synonyms: 3-Ethyl-5-[(3-methyl-2-thiazolidinylidene)ethylidene]-2-thioxo-4-oxazolidinone

Database IDs

• CAS Number: 35795-44-9
• EC Number: 252-734-8
• MDL Number: MFCD00143000
• PubChem SID: 162232999
• PubChem CID: 5498516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0153136
• LogD (pH = 7.4): 2.1347666
• Log P: 2.1365235
• Molar Refractivity: 85.9592 cm^3
• Polarizability: 28.6223 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-202 °C(lit.)

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

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14N2O2S2