6-(iodomethyl)-3-oxo-2-(2-phenylethylidene)-2H,3H,5H,6H-1,7,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-b][1,3$l^{5}]thiazol-4-ylium iodide

• ChemBase ID: 82055
• Molecular Formular: C14H13I2NOS2
• Molecular Mass: 529.19806
• Monoisotopic Mass: 528.85280204
• SMILES: [N+]12=C(S/C(=C/Cc3ccccc3)/C1=O)SC(C2)CI.[I-]
• Canonical SMILES: ICC1SC2=[N+](C1)C(=O)/C(=C\Cc1ccccc1)/S2.[I-]
• InChI: InChI=1S/C14H13INOS2.HI/c15-8-11-9-16-13(17)12(19-14(16)18-11)7-6-10-4-2-1-3-5-10;/h1-5,7,11H,6,8-9H2;1H/q+1;/p-1
• InChIKey: VRMWMANOEXJMGJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(iodomethyl)-3-oxo-2-(2-phenylethylidene)-2H,3H,5H,6H-1,7,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-b][1,3$l^{5}]thiazol-4-ylium iodide
• IUPAC Traditional name: 6-(iodomethyl)-3-oxo-2-(2-phenylethylidene)-5H,6H-1,7,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-b][1,3$l^{5}]thiazol-4-ylium iodide
• Synonyms: 6-(iodomethyl)-3-oxo-2-(2-phenylethylidene)-2,3,5,6-tetrahydro[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium iodide

Database IDs

• MDL Number: MFCD02682105
• PubChem SID: 162069174
• PubChem CID: 5708893

CALCULATED PROPERTIES

• Acid pKa: 18.887566
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0282261
• LogD (pH = 7.4): 1.0282261
• Log P: 1.0282261
• Molar Refractivity: 93.2797 cm^3
• Polarizability: 35.57379 Å^3
• Polar Surface Area: 20.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false