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4-Thiazolecarboxylic Acid, 4,5-Dihydro-2-(6-Hydroxy-2-Benzothiazolyl)-, Sodium Salt (1:1), (4S)-
CAS: 103404-75-7 | C11H8N2NaO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103404-75-7
Molecular Formula:
C11H8N2NaO3S2
Molecular Mass:
303.32 g/mol
Names and Synonyms:
4-Thiazolecarboxylic Acid, 4,5-Dihydro-2-(6-Hydroxy-2-Benzothiazolyl)-, Sodium Salt (1:1), (4S)-
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, sodium salt (1:1), (4S)-
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, monosodium salt, (S)-
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, monosodium salt, (4S)-
Luciferin EF
Endotoxin-free Luciferin sodium
D-Luciferin sodium salt
Identifiers:
SMILES:
O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1.[Na]
InChI:
InChI=1S/C11H8N2O3S2.Na/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16;/h1-3,7,14H,4H2,(H,15,16);/t7-;/m1./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 | 303.32 g/mol | CAS Common Chemistry |
| 303.32000000000005 g/mol | RDKit | |
| 302.98740339600005 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1N=C(SC1)C2=NC=3C=CC(O)=CC3S2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2O3S2.Na/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16;/h1-3,7,14H,4H2,(H,15,16);/t7-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GORHDQYMKFFQDQ-OGFXRTJISA-N | CAS Common Chemistry |
| Name | 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, sodium salt (1:1), (4S)- | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| LogP | 1.5676999999999999 | RDKit |
| Molar Refractivity | 77.45760000000001 | RDKit |
