methyl 2-[5-(1,2-dithiolan-3-yl)pentanamido]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 226578
• Molecular Formular: C14H20N2O3S3
• Molecular Mass: 360.5152
• Monoisotopic Mass: 360.06360551
• SMILES: c1(sc(nc1C)NC(=O)CCCCC1SSCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CCCCC1SSCC1
• InChI: InChI=1S/C14H20N2O3S3/c1-9-12(13(18)19-2)21-14(15-9)16-11(17)6-4-3-5-10-7-8-20-22-10/h10H,3-8H2,1-2H3,(H,15,16,17)
• InChIKey: KZNSQZFKQXWMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(1,2-dithiolan-3-yl)pentanamido]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-[5-(1,2-dithiolan-3-yl)pentanamido]-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 164282488
• PubChem CID: 71753740

CALCULATED PROPERTIES

• Acid pKa: 10.618667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1584074
• LogD (pH = 7.4): 3.1581614
• Log P: 3.1584105
• Molar Refractivity: 93.7313 cm^3
• Polarizability: 35.763817 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds