Back to Search
Imidazo[2,1-B]Thiazole, 6-(4-Bromophenyl)-2,3,5,6-Tetrahydro-, (6R)-, Ethanedioate (1:1)
CAS: 71461-24-0 | C13H13BrN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71461-24-0
Molecular Formula:
C13H13BrN2O4S
Molecular Mass:
373.23 g/mol
Names and Synonyms:
Imidazo[2,1-B]Thiazole, 6-(4-Bromophenyl)-2,3,5,6-Tetrahydro-, (6R)-, Ethanedioate (1:1)
Imidazo[2,1-b]thiazole, 6-(4-bromophenyl)-2,3,5,6-tetrahydro-, (6R)-, ethanedioate (1:1)
Identifiers:
SMILES:
Brc1ccc([C@@H]2CN3CCSC3=N2)cc1.O=C(O)C(=O)O
InChI:
InChI=1S/C11H11BrN2S.C2H2O4/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10;3-1(4)2(5)6/h1-4,10H,5-7H2;(H,3,4)(H,5,6)/t10-;/m0./s1
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 |
|---|
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 | 373.23 g/mol | CAS Common Chemistry |
| 373.22800000000007 g/mol | RDKit | |
| 371.9779399959999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.BrC1=CC=C(C=C1)C2N=C3SCCN3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11BrN2S.C2H2O4/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10;3-1(4)2(5)6/h1-4,10H,5-7H2;(H,3,4)(H,5,6)/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZULBIBHDIQCNIS-PPHPATTJSA-N | CAS Common Chemistry |
| Name | Imidazo[2,1-b]thiazole, 6-(4-bromophenyl)-2,3,5,6-tetrahydro-, (6R)-, ethanedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.2 Ų | RDKit |
| LogP | 2.0641999999999996 | RDKit |
| Molar Refractivity | 83.62060000000004 | RDKit |
