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Molecule
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
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Basic Information
- CAS Registry Number
- 71461-24-0
- Molecular Formula
- C13H13BrN2O4S
- Molecular Mass
- 373.23 g/mol
Identifiers
CAS Registry Number
71461-24-0
SMILES
Brc1ccc([C@@H]2CN3CCSC3=N2)cc1.O=C(O)C(=O)O
InChI Key
ZULBIBHDIQCNIS-PPHPATTJSA-N
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
Names and Synonyms
- Imidazo[2,1-B]Thiazole, 6-(4-Bromophenyl)-2,3,5,6-Tetrahydro-, (6R)-, Ethanedioate (1:1) Synonym
- Imidazo[2,1-b]thiazole, 6-(4-bromophenyl)-2,3,5,6-tetrahydro-, (6R)-, ethanedioate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.23 g/mol | CAS Common Chemistry |
| 373.22800000000007 g/mol | RDKit | |
| 373.228 g/mol | RDKit | |
| 373.221 g/mol | chempirical lib | |
| 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 |
| 2.0642 | RDKit | |
| Molar Refractivity | 83.62060000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 371.9779399959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 373.23 g/mol. Edit any field — others recompute live.
