AG003PUR

2591-17-5 | (4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid

AG003PUR

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CAS Number	2591-17-5
Catalog Number	AG003PUR(AGN-PC-0R1RQ2)
Chemical Name	(4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid
EC Number	219-981-3
IUPAC Name	(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
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
InChI Key	BJGNCJDXODQBOB-SSDOTTSWSA-N
MDL Number	MFCD00042929
Molecular Formula	C11H8N2O3S2
Molecular Weight	280.3228
SMILES	C(=O)(O)[C@@H]1N=C(SC1)c1sc2c(n1)ccc(c2)O
UNII	5TBB02N29K
Synonyms	D-luciferin, D-Luciferin, 2591-17-5, Firefly luciferin, Luciferin, Photinus luciferin, (S)-2-(6-Hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid, D-(-)-Luciferin, UNII-5TBB02N29K, D-Luciferin potassium salt, D(-)-LUCIFERIN, (S)-4,5-Dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid, 5TBB02N29K, CHEMBL443738, CHEBI:17165, (S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid, D-firefly luciferin, D-Luciferin k Salt, (S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid, L-8200, (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid, C11H8N2O3S2, (4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid, (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid, D-Luciferin free acid, 99%, Luciferin, D-, AK-78636, D-Luciferin Firefly, EINECS 219-981-3, Luciferin (firefly), MFCD00042929, AC1NUNCB, AC1NUSHR, AC1ODYZG, D-Luciferin Free Acid, D-Luciferin, synthetic, D-Luciferin, Potassium Salt, SCHEMBL49401, SCHEMBL565455, 4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid, CTK1A2267, EX-A617, BJGNCJDXODQBOB-SSDOTTSWSA-N, IWJYWBVPCGUPLO-BFUDMSGGSA-N, ZX-AFC000225, KS-00000G3T, ZINC2584195, ANW-43638, BDBM50440036, HY-12591A, s7763, TD8085, ZINC20230679, ZINC20230681, AKOS015916008, ZINC255979881, AC-8545, AN-7927, CS-4970, RTR-011751, 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)-, AJ-43365, AS-54711, TR-011751, FT-0625527, FT-0642802, ST24035888, ST50405784, Z5789, EN300-99574, A13789, C02740, C-48220, D-Luciferin, synthetic, BioXtra, >=99% (HPLC), I14-53997, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxy, 4,5-dihydro-(6-hydroxy-2-benzothiazoyl)-4-thiazole carboxylic acid, (4S)-2-(6-hydroxybenzothiazol-2-yl)-1,3-thiazoline-4-carboxylic acid, 4,5-dihydro-2-[6-hydroxy-2-benzothiazolyl]-4-thiazole-carboxylic acid, d(-)-2-(6'-hydroxy-benzothiazolyl)-delta2-thiazoline-4-carboxylic acid, (2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid, (2Z,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid, (2Z,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)thiazolidine-4-carboxylic acid, (4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid, (S,Z)-2-(6-oxobenzo[d]thiazol-2(6H)-ylidene)thiazolidine-4-carboxylic acid, 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (4S)-, 4-Thiazolecarboxylicacid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (4S)-, D(-)-Luciferin, D(-)-2-(6'-Hydroxy-benzothiazolyl)D2-thiazoline-4-carboxylic acid from Photinus pyralis, synthetic, D-Luciferin - Firefly Luciferin, C11-H8-N2-O3-S2, CID5459882, CID5484207, CID7023066, D-(-)-Luciferin, 99% - 1G 1g, A5030, 20240-21-5, 115144-35-9, 2-(6-Hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid, 2-(6-hydroxybenzothiazol-2-yl)-2-thiazoline-4-carboxylic acid, (4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid, 2-Thiazoline-4-carboxylic acid, 2-(6-hydroxy-2-benzothiazolyl)-, (-)-, 4-Thiazole carboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)-,

Complexity	391
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	279.998g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	280.316g/mol
Monoisotopic Mass	279.998g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	136A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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