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2-[[(4-Chloro-3-Methoxy-2-Pyridinyl)Methyl]Thio]-6-(Difluoromethoxy)-1H-Benzimidazole
CAS: 368890-20-4 | C15H12ClF2N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
368890-20-4
Molecular Formula:
C15H12ClF2N3O2S
Molecular Mass:
371.80 g/mol
Names and Synonyms:
2-[[(4-Chloro-3-Methoxy-2-Pyridinyl)Methyl]Thio]-6-(Difluoromethoxy)-1H-Benzimidazole
1H-Benzimidazole, 2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)-
1H-Benzimidazole, 2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-5-(difluoromethoxy)-
2-[[(4-Chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)-1H-benzimidazole
2-[[(4-Chloro-3-methoxy-2-pyridyl)methyl]thio]-5-(difluoromethoxy)-1H-benzimidazole
5-(Difluoromethoxy)-2-[[(3-methoxy-4-chloro-2-pyridinyl)methyl]mercapto]-1H-benzimidazole
5-(Difluoromethoxy)-2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole
2-[(4-Chloro-3-methoxypyridin-2-yl)methylsulfanyl]-6-(difluoromethoxy)-1H-benzimidazole
2-(((4-Chloro-3-methoxypyridin-2-yl)methyl)thio)-5-(difluoromethoxy)-1H-benzo[d]imidazole
Identifiers:
SMILES:
COc1c(Cl)ccnc1CSc1nc2ccc(OC(F)F)cc2[nH]1
InChI:
InChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.80 g/mol | CAS Common Chemistry |
| 371.796 g/mol | RDKit | |
| 371.030681744 g/mol | RDKit | |
| Canonical SMILES | FC(F)OC=1C=CC=2N=C(SCC3=NC=CC(Cl)=C3OC)NC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=SEHIARBDRGKABK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[(4-Chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.03000000000001 Ų | RDKit |
| LogP | 4.513600000000001 | RDKit |
| Molar Refractivity | 88.08570000000003 | RDKit |
