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Molecule
2-[[(4-Chloro-3-Methoxy-2-Pyridinyl)Methyl]Thio]-6-(Difluoromethoxy)-1H-Benzimidazole
CAS: 368890-20-4 · C15H12ClF2N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 368890-20-4
- Molecular Formula
- C15H12ClF2N3O2S
- Molecular Mass
- 371.80 g/mol
Identifiers
CAS Registry Number
368890-20-4
SMILES
COc1c(Cl)ccnc1CSc1nc2ccc(OC(F)F)cc2[nH]1
InChI Key
SEHIARBDRGKABK-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[[(4-Chloro-3-Methoxy-2-Pyridinyl)Methyl]Thio]-6-(Difluoromethoxy)-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)- Synonym
- 1H-Benzimidazole, 2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-5-(difluoromethoxy)- Synonym
- 2-[[(4-Chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)-1H-benzimidazole Synonym
- 2-[[(4-Chloro-3-methoxy-2-pyridyl)methyl]thio]-5-(difluoromethoxy)-1H-benzimidazole Synonym
- 5-(Difluoromethoxy)-2-[[(3-methoxy-4-chloro-2-pyridinyl)methyl]mercapto]-1H-benzimidazole Synonym
- 5-(Difluoromethoxy)-2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole Synonym
- 2-[(4-Chloro-3-methoxypyridin-2-yl)methylsulfanyl]-6-(difluoromethoxy)-1H-benzimidazole Synonym
- 2-(((4-Chloro-3-methoxypyridin-2-yl)methyl)thio)-5-(difluoromethoxy)-1H-benzo[d]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.80 g/mol | CAS Common Chemistry |
| 371.796 g/mol | RDKit | |
| 372.671 g/mol | chempirical lib | |
| 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 |
| 60.03 Ų | RDKit | |
| 55.18 Ų | chempirical lib | |
| LogP | 4.513600000000001 | RDKit |
| 4.5136 | RDKit | |
| Molar Refractivity | 88.08570000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 371.030681744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 371.80 g/mol. Edit any field — others recompute live.
