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178979-35-6 | 1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(phenylmethyl)-, carbamate (ester) (9CI)
CAS No: 178979-35-6 Catalog No: AG0026JR MDL No:
Product Description
Catalog Number:
AG0026JR
Chemical Name:
1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(phenylmethyl)-, carbamate (ester) (9CI)
CAS Number:
178979-35-6
Molecular Formula:
C21H21Cl2N3O2S
Molecular Weight:
450.3813
IUPAC Name:
[1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
InChI:
InChI=1S/C21H21Cl2N3O2S/c1-13(2)19-20(29-17-9-15(22)8-16(23)10-17)26(11-14-6-4-3-5-7-14)18(25-19)12-28-21(24)27/h3-10,13H,11-12H2,1-2H3,(H2,24,27)
InChI Key:
PRTJAMWYDDFJSL-UHFFFAOYSA-N
SMILES:
NC(=O)OCc1nc(c(n1Cc1ccccc1)Sc1cc(Cl)cc(c1)Cl)C(C)C
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.073g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
450.378g/mol
Monoisotopic Mass:
449.073g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
95.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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