ethyl 2-(3-{5-[2-(formyloxy)ethyl]-4-methyl-1,3-thiazol-2-yl}phenyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 298034
• Molecular Formular: C20H20N2O4S2
• Molecular Mass: 416.5138
• Monoisotopic Mass: 416.08644913
• SMILES: CCOC(=O)c1c(nc(s1)c1cccc(c1)c1nc(c(s1)CCOC=O)C)C
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cccc(c1)c1nc(c(s1)CCOC=O)C
• InChI: InChI=1S/C20H20N2O4S2/c1-4-26-20(24)17-13(3)22-19(28-17)15-7-5-6-14(10-15)18-21-12(2)16(27-18)8-9-25-11-23/h5-7,10-11H,4,8-9H2,1-3H3
• InChIKey: JMMUIJPSHNIADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-{5-[2-(formyloxy)ethyl]-4-methyl-1,3-thiazol-2-yl}phenyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3-{5-[2-(formyloxy)ethyl]-4-methyl-1,3-thiazol-2-yl}phenyl)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: 1,3-Bis(5-ethoxycarbonyl-4-methyl-2-thiazolyl)benzene; 1,3-双(5-乙氧基羰基-4-甲基-2-噻唑基)苯

Database IDs

• MDL Number: MFCD16658856
• PubChem SID: 180683565
• PubChem CID: 73995314

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.141784
• LogD (pH = 7.4): 4.142011
• Log P: 4.142014
• Molar Refractivity: 128.5454 cm^3
• Polarizability: 42.555054 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%