2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C57H54BrN13O8S3 — CID 159545972

IUPAC2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCCO.CCOC(=O)c1cccc(NC(N)=S)c1.CCOC(=O)c1cccc(Nc2nc(-c3cnc4ccccn34)cs2)c1.O=C(CBr)c1cnc2ccccn12.O=C(NO)c1cccc(Nc2nc(-c3cnc4ccccn34)cs2)c1
InChIInChI=1S/C19H16N4O2S.C17H13N5O2S.C10H12N2O2S.C9H7BrN2O.C2H6O/c1-2-25-18(24)13-6-5-7-14(10-13)21-19-22-15(12-26-19)16-11-20-17-8-3-4-9-23(16)17;23-16(21-24)11-4-3-5-12(8-11)19-17-20-13(10-25-17)14-9-18-15-6-1-2-7-22(14)15;1-2-14-9(13)7-4-3-5-8(6-7)12-10(11)15;10-5-8(13)7-6-11-9-3-1-2-4-12(7)9;1-2-3/h3-12H,2H2,1H3,(H,21,22);1-10,24H,(H,19,20)(H,21,23);3-6H,2H2,1H3,(H3,11,12,15);1-4,6H,5H2;3H,2H2,1H3
InChIKeyMEUNFGUHRNSULS-UHFFFAOYSA-N
MW1225.25 g/mol
LogP11.13
Rot. Bonds14

About 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 159545972) has the molecular formula C57H54BrN13O8S3 and a molecular weight of 1225.25 g/mol. Its IUPAC name is 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID159545972
Molecular FormulaC57H54BrN13O8S3
Molecular Weight1225.25 g/mol
Exact Mass1223.26
IUPAC Name2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCCO.CCOC(=O)c1cccc(NC(N)=S)c1.CCOC(=O)c1cccc(Nc2nc(-c3cnc4ccccn34)cs2)c1.O=C(CBr)c1cnc2ccccn12.O=C(NO)c1cccc(Nc2nc(-c3cnc4ccccn34)cs2)c1
InChIInChI=1S/C19H16N4O2S.C17H13N5O2S.C10H12N2O2S.C9H7BrN2O.C2H6O/c1-2-25-18(24)13-6-5-7-14(10-13)21-19-22-15(12-26-19)16-11-20-17-8-3-4-9-23(16)17;23-16(21-24)11-4-3-5-12(8-11)19-17-20-13(10-25-17)14-9-18-15-6-1-2-7-22(14)15;1-2-14-9(13)7-4-3-5-8(6-7)12-10(11)15;10-5-8(13)7-6-11-9-3-1-2-4-12(7)9;1-2-3/h3-12H,2H2,1H3,(H,21,22);1-10,24H,(H,19,20)(H,21,23);3-6H,2H2,1H3,(H3,11,12,15);1-4,6H,5H2;3H,2H2,1H3
InChIKeyMEUNFGUHRNSULS-UHFFFAOYSA-N
XLogP11.13
TPSA279.02 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001225.25
LogP ≤ 511.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide with MolForge

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Related Compounds

lithium;N-(2-aminophenyl)-4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;benzene-1,2-diamine;2-bromo-1-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]ethanone;3-chloropentane-2,4-dione;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoate;2-(hydroxyamino)-1-[4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]phenyl]ethanone;1-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]ethanone;4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoic acid;5-(trifluoromethyl)pyridin-2-amine;hydroxide
CID 158397149
benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide
CID 162139736
3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate
CID 123457795
N-(2-aminophenyl)-4-[4-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide;N-(2-aminophenyl)-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzamide;bis(benzene-1,2-diamine);1-bromo-2-(2-bromoethoxy)ethane;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;2-bromo-1-pyridin-3-ylethanone;methanol;methyl 4-(4-carbamothioyloxan-4-yl)benzoate;4-[4-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid;methyl 4-(isocyanomethyl)benzoate;methyl 4-(4-isocyanooxan-4-yl)benzoate;methyl 4-[4-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate;methyl 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoate;oxolane;4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid
CID 157274638
bis(N-(2-aminophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]benzamide);2-bromo-1-imidazo[1,2-a]pyridin-3-ylpropan-1-one;ethanol;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]benzamide;imidazo[1,2-a]pyridine;4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid;4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]-N-(oxan-2-yloxy)benzamide;1-imidazo[1,2-a]pyridin-3-ylpropan-1-one;molecular bromine;trichloroalumane
CID 157346302
disodium;N-(2-aminophenyl)-4-[4-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide;N-(2-aminophenyl)-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzamide;bis(benzene-1,2-diamine);1-bromo-2-(2-bromoethoxy)ethane;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;2-bromo-1-pyridin-3-ylethanone;hydroxyazanide;methanol;methyl 4-(4-carbamothioyloxan-4-yl)benzoate;4-[4-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid;methyl 4-(isocyanomethyl)benzoate;methyl 4-(4-isocyanooxan-4-yl)benzoate;methyl 4-[4-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate;methyl 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoate;oxolane;4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid
CID 157475413
6-carbamothioyl-N-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;ethanol;ethyl 2-chloro-3-oxobutanoate;ethyl 4-methyl-2-[3-[[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-5-carboxylate;4-methyl-2-[3-[[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-5-carboxylic acid
CID 157689398
N-(2-aminophenyl)-4-[[5-methyl-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-chloropropan-2-one;ethanol;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[5-methyl-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;N-hydroxy-4-[[5-methyl-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;imidazo[1,2-a]pyridine;1-(2-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one;4-[[5-methyl-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;molecular bromine;pyridin-2-amine;trichloroalumane
CID 157910438
N-(2-aminophenyl)-4-[1-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]cyclopropyl]benzamide;benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;1,2-dibromoethane;ethanol;methyl 4-(1-carbamothioylcyclopropyl)benzoate;4-[1-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]cyclopropyl]benzoic acid;methyl 4-(1-isocyanocyclopropyl)benzoate;methyl 4-(isocyanomethyl)benzoate;methyl 4-[1-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]cyclopropyl]benzoate;sulfane
CID 158619893
2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;2-hydroxy-1-[3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethanone
CID 158933506
bis(N-(2-aminophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]benzamide);2-bromo-1-imidazo[1,2-a]pyridin-3-ylpropan-1-one;chloro(diazenyl)diazene;ethanol;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]benzoate;imidazo[1,2-a]pyridine;4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid;4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methyl-1,3-thiazol-2-yl)amino]-N-(oxan-2-yloxy)benzamide;1-imidazo[1,2-a]pyridin-3-ylpropan-1-one;molecular bromine;trichloroalumane
CID 158969251
benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone
CID 159079858

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 159545972) is 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is CCO.CCOC(=O)c1cccc(NC(N)=S)c1.CCOC(=O)c1cccc(Nc2nc(-c3cnc4ccccn34)cs2)c1.O=C(CBr)c1cnc2ccccn12.O=C(NO)c1cccc(Nc2nc(-c3cnc4ccccn34)cs2)c1.
What is the InChIKey of 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is MEUNFGUHRNSULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S.C17H13N5O2S.C10H12N2O2S.C9H7BrN2O.C2H6O/c1-2-25-18(24)13-6-5-7-14(10-13)21-19-22-15(12-26-19)16-11-20-17-8-3-4-9-23(16)17;23-16(21-24)11-4-3-5-12(8-11)19-17-20-13(10-25-17)14-9-18-15-6-1-2-7-22(14)15;1-2-14-9(13)7-4-3-5-8(6-7)12-10(11)15;10-5-8(13)7-6-11-9-3-1-2-4-12(7)9;1-2-3/h3-12H,2H2,1H3,(H,21,22);1-10,24H,(H,19,20)(H,21,23);3-6H,2H2,1H3,(H3,11,12,15);1-4,6H,5H2;3H,2H2,1H3.
What are the key properties of 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 1225.25 g/mol, XLogP of 11.13, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-imidazo[1,2-a]pyridin-3-ylethanone;ethanol;ethyl 3-(carbamothioylamino)benzoate;ethyl 3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoate;N-hydroxy-3-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 159545972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).