4-{N-[2-(cyclohexylimino)-4-methyl-2,3-dihydro-1,3-thiazol-3-yl]carboximidoyl}benzene-1,2,3-triol

• ChemBase ID: 243079
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c\1(=N\C2CCCCC2)/n(/N=C/c2c(c(c(cc2)O)O)O)c(cs1)C
• Canonical SMILES: Cc1cs/c(=N\C2CCCCC2)/n1/N=C/c1ccc(c(c1O)O)O
• InChI: InChI=1S/C17H21N3O3S/c1-11-10-24-17(19-13-5-3-2-4-6-13)20(11)18-9-12-7-8-14(21)16(23)15(12)22/h7-10,13,21-23H,2-6H2,1H3
• InChIKey: RGGFUBMUOVFZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{N-[2-(cyclohexylimino)-4-methyl-2,3-dihydro-1,3-thiazol-3-yl]carboximidoyl}benzene-1,2,3-triol
• IUPAC Traditional name: 4-{N-[2-(cyclohexylimino)-4-methyl-1,3-thiazol-3-yl]carboximidoyl}benzene-1,2,3-triol
• Synonyms: 4-{N-[2-(cyclohexylimino)-4-methyl-2,3-dihydro-1,3-thiazol-3-yl]carboximidoyl}benzene-1,2,3-triol

Database IDs

• PubChem SID: 164298989
• PubChem CID: 16241412

CALCULATED PROPERTIES

• Acid pKa: 8.535664
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.8316753
• LogD (pH = 7.4): 3.8017774
• Log P: 3.832243
• Molar Refractivity: 97.7604 cm^3
• Polarizability: 36.391273 Å^3
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.562

Product Information

• Purity: 95%