(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide

• ChemBase ID: 158109
• Molecular Formular: C17H21ClN2O2S
• Molecular Mass: 352.87884
• Monoisotopic Mass: 352.1012266
• SMILES: C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1
• InChIKey: XGWIJUOSCAQSSV-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide
• IUPAC Traditional name: C17H21ClN2O2S
• Synonyms: Hexythiazox; 噻螨酮

Database IDs

• CAS Number: 78587-05-0
• MDL Number: MFCD00137385
• Beilstein Number: 9001643
• PubChem SID: 162252245; 24860162; 24899114
• PubChem CID: 13218777

CALCULATED PROPERTIES

• Acid pKa: 14.011098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.593143
• LogD (pH = 7.4): 4.593143
• Log P: 4.593143
• Molar Refractivity: 93.1482 cm^3
• Polarizability: 36.534916 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-109 °C
• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: XJ5396000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C17H21ClN2O2S

DETAILS

Sigma Aldrich - 33365

Legal Information
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