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178980-67-1 | 1H-Imidazole-2-ethanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-[(2-nitrophenyl)methyl]-
CAS No: 178980-67-1 Catalog No: AG0026NN MDL No:
Product Description
Catalog Number:
AG0026NN
Chemical Name:
1H-Imidazole-2-ethanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-[(2-nitrophenyl)methyl]-
CAS Number:
178980-67-1
Molecular Formula:
C21H21Cl2N3O3S
Molecular Weight:
466.3807
IUPAC Name:
2-[5-(3,5-dichlorophenyl)sulfanyl-1-[(2-nitrophenyl)methyl]-4-propan-2-ylimidazol-2-yl]ethanol
InChI:
InChI=1S/C21H21Cl2N3O3S/c1-13(2)20-21(30-17-10-15(22)9-16(23)11-17)25(19(24-20)7-8-27)12-14-5-3-4-6-18(14)26(28)29/h3-6,9-11,13,27H,7-8,12H2,1-2H3
InChI Key:
YZUHMVCDFQRXRS-UHFFFAOYSA-N
SMILES:
OCCc1nc(c(n1Cc1ccccc1[N+](=O)[O-])Sc1cc(Cl)cc(c1)Cl)C(C)C
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
465.068g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
466.377g/mol
Monoisotopic Mass:
465.068g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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