3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 110174
• Molecular Formular: C21H21IN2OS
• Molecular Mass: 476.37371
• Monoisotopic Mass: 476.0419323
• SMILES: [I-].CCn1/c(=C\C=C\c2[n+](CC)c3c(s2)cccc3)/oc2c1cccc2
• Canonical SMILES: CCn1/c(=C\C=C\c2sc3c([n+]2CC)cccc3)/oc2c1cccc2.[I-]
• InChI: InChI=1S/C21H21N2OS.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: UUJCDVYGBUZSEU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: 3,3'-DIETHYL-2,2'-OXATHIACARBOCYANINE IODIDE

Database IDs

• CAS Number: 15185-43-0
• PubChem SID: 162095443
• PubChem CID: 71299770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5155234
• LogD (pH = 7.4): 1.5155234
• Log P: 1.5155234
• Molar Refractivity: 125.6747 cm^3
• Polarizability: 40.84525 Å^3
• Polar Surface Area: 16.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214011

MP Biomedicals Rare Chemical collection