tert-butyl N-[5-(N'-hydroxycarbamimidoyl)-4-phenyl-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 300128
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: C(=O)(OC(C)(C)C)Nc1sc(c(n1)c1ccccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1sc(nc1c1ccccc1)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C15H18N4O3S/c1-15(2,3)22-14(20)18-13-17-10(9-7-5-4-6-8-9)11(23-13)12(16)19-21/h4-8,21H,1-3H3,(H2,16,19)(H,17,18,20)
• InChIKey: LNWPHJVTAKPDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(N'-hydroxycarbamimidoyl)-4-phenyl-1,3-thiazol-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(N'-hydroxycarbamimidoyl)-4-phenyl-1,3-thiazol-2-yl]carbamate
• Synonyms: 2-(Boc-amino)-4-phenylthiazole-5-carboxamidoxime

Database IDs

• MDL Number: MFCD22988963

CALCULATED PROPERTIES

• Acid pKa: 9.114729
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3099174
• LogD (pH = 7.4): 3.3017898
• Log P: 3.3100517
• Molar Refractivity: 88.6024 cm^3
• Polarizability: 34.574963 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%