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9-Methoxy-1,3-Dimethyl-12-Thioxopyrido[1′,2′:3,4]Imidazo[1,2-A]Benzimidazol-2(12H)-One
CAS: 125656-83-9 | C16H13N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125656-83-9
Molecular Formula:
C16H13N3O2S
Molecular Mass:
311.37 g/mol
Names and Synonyms:
9-Methoxy-1,3-Dimethyl-12-Thioxopyrido[1′,2′:3,4]Imidazo[1,2-A]Benzimidazol-2(12H)-One
Pyrido[1′,2′:3,4]imidazo[1,2-a]benzimidazol-2(12H)-one, 9-methoxy-1,3-dimethyl-12-thioxo-
9-Methoxy-1,3-dimethyl-12-thioxopyrido[1′,2′:3,4]imidazo[1,2-a]benzimidazol-2(12H)-one
Identifiers:
SMILES:
COc1ccc2nc3n4cc(C)c(=O)c(C)c4c(=S)n3c2c1
InChI:
InChI=1S/C16H13N3O2S/c1-8-7-18-13(9(2)14(8)20)15(22)19-12-6-10(21-3)4-5-11(12)17-16(18)19/h4-7H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
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 | 311.37 g/mol | CAS Common Chemistry |
| 311.366 g/mol | RDKit | |
| 311.0728476560001 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=CN2C3=NC=4C=CC(OC)=CC4N3C(=S)C2=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13N3O2S/c1-8-7-18-13(9(2)14(8)20)15(22)19-12-6-10(21-3)4-5-11(12)17-16(18)19/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYBVBNOWEQJIER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-Methoxy-1,3-dimethyl-12-thioxopyrido[1′,2′:3,4]imidazo[1,2-a]benzimidazol-2(12H)-one | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 48.010000000000005 Ų | RDKit |
| LogP | 2.893130000000001 | RDKit |
| Molar Refractivity | 87.96900000000002 | RDKit |
