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178979-83-4 | 1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(3-pyridinylmethyl)-, carbamate (ester) (9CI)
CAS No: 178979-83-4 Catalog No: AG0026LG MDL No:
Product Description
Catalog Number:
AG0026LG
Chemical Name:
1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(3-pyridinylmethyl)-, carbamate (ester) (9CI)
CAS Number:
178979-83-4
Molecular Formula:
C20H20Cl2N4O2S
Molecular Weight:
451.3694
IUPAC Name:
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
InChI:
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-7-14(21)6-15(22)8-16)26(10-13-4-3-5-24-9-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChI Key:
FXLIMEXJUUBWBV-UHFFFAOYSA-N
SMILES:
NC(=O)OCc1nc(c(n1Cc1cccnc1)Sc1cc(Cl)cc(c1)Cl)C(C)C
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.068g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
451.366g/mol
Monoisotopic Mass:
450.068g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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