2-[2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)ethyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 861481
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: c1(nc(sc1)CCNC(=O)c1c(NCC=C)cccc1)C(=O)O
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCc1scc(n1)C(=O)O
• InChI: InChI=1S/C16H17N3O3S/c1-2-8-17-12-6-4-3-5-11(12)15(20)18-9-7-14-19-13(10-23-14)16(21)22/h2-6,10,17H,1,7-9H2,(H,18,20)(H,21,22)
• InChIKey: OFTRFOWULUEWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)ethyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(prop-2-en-1-ylamino)phenyl]formamido}ethyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2-{[2-(allylamino)benzoyl]amino}ethyl)-1,3-thiazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.2839537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3395656
• LogD (pH = 7.4): -0.8108435
• Log P: 2.266046
• Molar Refractivity: 90.1212 cm^3
• Polarizability: 33.040783 Å^3
• Polar Surface Area: 91.32 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3
• Log P: 2.88
• LOG S: -4.08
• Polar Surface Area: 91.32 Å^2