chempirical

Luciferin EF

C11H7N2NaO3S2CAS 103404-75-7302.30 g/mol

Open in Covalent MOL file
O−OSNOHSNNa+
Carboxylic acidPhenolSulfide

Properties

Molecular formula
C11H7N2NaO3S2
Molar mass
302.30 g/mol
Exact mass
301.9796 Da
logP
1.57Crippen estimate
Polar surface area
82.8 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
103404-75-7
SMILES
[O-]C(=O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1.[Na+]
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 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)-
  • Endotoxin-free Luciferin sodium
  • D-Luciferin sodium salt

Work with Luciferin EF

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

D-Luciferin potassium salt115144-35-989 % similar Firefly luciferin2591-17-573 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook