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178979-31-2 | 1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-1-methyl-4-(1-methylethyl)-, 2-carbamate
CAS No: 178979-31-2 Catalog No: AG0026JV MDL No:
Product Description
Catalog Number:
AG0026JV
Chemical Name:
1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-1-methyl-4-(1-methylethyl)-, 2-carbamate
CAS Number:
178979-31-2
Molecular Formula:
C15H17Cl2N3O2S
Molecular Weight:
374.2854
IUPAC Name:
[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
InChI:
InChI=1S/C15H17Cl2N3O2S/c1-8(2)13-14(20(3)12(19-13)7-22-15(18)21)23-11-5-9(16)4-10(17)6-11/h4-6,8H,7H2,1-3H3,(H2,18,21)
InChI Key:
FWSITQNMHYTXQJ-UHFFFAOYSA-N
SMILES:
NC(=O)OCc1nc(c(n1C)Sc1cc(Cl)cc(c1)Cl)C(C)C
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
373.042g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
374.28g/mol
Monoisotopic Mass:
373.042g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
95.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Pyrazole NNRTIs 1: design and initial optimisation of a novel template. | Bioorganic & medicinal chemistry letters 20091001 |
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