Firefly Luciferin
PubChem CID: 92934
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| Compound Synonyms | D-Luciferin, 2591-17-5, Firefly luciferin, Luciferin, (S)-2-(6-Hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid, D-(-)-Luciferin, Photinus luciferin, (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid, (S)-4,5-Dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid, 5TBB02N29K, CHEBI:17165, EINECS 219-981-3, MFCD00042929, FIREFLY LUCIFERIN [MI], CHEMBL443738, DTXSID00894865, (S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid, (4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid, C11H8N2O3S2, D-firefly luciferin, D(-)-LUCIFERIN, (4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid, (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid, 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)-, D-Luciferin, free acid, D-Luciferin, Potassium Salt, UNII-5TBB02N29K, DLuciferin, D()Luciferin, (S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid, D-Luciferin Firefly, D-Luciferin,freeacid, D-Luciferin, synthetic, SCHEMBL49401, SCHEMBL565455, EX-A617, DTXCID901324474, Firefly Luciferin, Beetle Luciferin, firefly luciferin (ketone tautomer), BDBM50440036, HY-12591A, s7763, TD8085, AKOS015916008, AKOS037644789, AC-8545, CCG-267246, CS-4970, FL08607, 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (4S)-, AS-54711, PD087236, A5030, NS00046724, EN300-99574, C02740, A818071, D-Luciferin, synthetic, BioXtra, >=99% (HPLC), Q3265801, Q63390514, (S)2(6Hydroxy2benzothiazolyl)2thiazoline4carboxylic acid, (S)4,5Dihydro2(6hydroxybenzothiazol2yl)thiazole4carboxylic acid, (4S)4,5Dihydro2(6hydroxy2benzothiazolyl)4thiazolecarboxylic acid, 4Thiazolecarboxylic acid, 4,5dihydro2(6hydroxy2benzothiazolyl), (S) |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT1627 |
| Xlogp | 2.2 |
| Molecular Formula | C11H8N2O3S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJGNCJDXODQBOB-SSDOTTSWSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.543 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.905 |
| Compound Name | Firefly Luciferin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.998 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.998 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.220946 |
| Inchi | InChI=1S/C11H8N2O3S2/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 |
| Smiles | C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients