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Molecule
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
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Basic Information
- CAS Registry Number
- 103404-75-7
- Molecular Formula
- C11H8N2NaO3S2
- Molecular Mass
- 303.32 g/mol
Identifiers
CAS Registry Number
103404-75-7
SMILES
O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1.[Na]
InChI Key
GORHDQYMKFFQDQ-OGFXRTJISA-N
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
Names and Synonyms
- 4-Thiazolecarboxylic Acid, 4,5-Dihydro-2-(6-Hydroxy-2-Benzothiazolyl)-, Sodium Salt (1:1), (4S)- Systematic Name
- 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, sodium salt (1:1), (4S)- Synonym
- 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, monosodium salt, (S)- Synonym
- 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, monosodium salt, (4S)- Synonym
- Luciferin EF Synonym
- Endotoxin-free Luciferin sodium Synonym
- D-Luciferin sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.32 g/mol | CAS Common Chemistry |
| 303.32000000000005 g/mol | RDKit | |
| 304.314 g/mol | chempirical lib | |
| 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 |
| 1.5677 | RDKit | |
| 1.56 | chempirical lib | |
| Molar Refractivity | 77.45760000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 302.98740339600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 303.32 g/mol. Edit any field — others recompute live.
