ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate

C28H24N6O6S2 — CID 158085251

IUPACethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate
SMILESCCOC(=O)c1cn2cc(-c3ccccc3N)sc2n1.CCOC(=O)c1cn2cc(-c3ccccc3[N+](=O)[O-])sc2n1
InChIInChI=1S/C14H11N3O4S.C14H13N3O2S/c1-2-21-13(18)10-7-16-8-12(22-14(16)15-10)9-5-3-4-6-11(9)17(19)20;1-2-19-13(18)11-7-17-8-12(20-14(17)16-11)9-5-3-4-6-10(9)15/h3-8H,2H2,1H3;3-8H,2,15H2,1H3
InChIKeyFNKXZAQXSHNGEO-UHFFFAOYSA-N
MW604.67 g/mol
LogP5.97
Rot. Bonds7

About ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate

ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate (PubChem CID 158085251) has the molecular formula C28H24N6O6S2 and a molecular weight of 604.67 g/mol. Its IUPAC name is ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate
PubChem CID158085251
Molecular FormulaC28H24N6O6S2
Molecular Weight604.67 g/mol
Exact Mass604.12
IUPAC Nameethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate
SMILESCCOC(=O)c1cn2cc(-c3ccccc3N)sc2n1.CCOC(=O)c1cn2cc(-c3ccccc3[N+](=O)[O-])sc2n1
InChIInChI=1S/C14H11N3O4S.C14H13N3O2S/c1-2-21-13(18)10-7-16-8-12(22-14(16)15-10)9-5-3-4-6-11(9)17(19)20;1-2-19-13(18)11-7-17-8-12(20-14(17)16-11)9-5-3-4-6-10(9)15/h3-8H,2H2,1H3;3-8H,2,15H2,1H3
InChIKeyFNKXZAQXSHNGEO-UHFFFAOYSA-N
XLogP5.97
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenylimidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 90023168
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 150456791
ethyl 2-trimethylsilylimidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 125474023
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 1-methyl-2-nitroimidazole-4-carboxylate
CID 69328593
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid
CID 103199939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate (CID 158085251) is ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate is CCOC(=O)c1cn2cc(-c3ccccc3N)sc2n1.CCOC(=O)c1cn2cc(-c3ccccc3[N+](=O)[O-])sc2n1.
What is the InChIKey of ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate?
The InChIKey is FNKXZAQXSHNGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S.C14H13N3O2S/c1-2-21-13(18)10-7-16-8-12(22-14(16)15-10)9-5-3-4-6-11(9)17(19)20;1-2-19-13(18)11-7-17-8-12(20-14(17)16-11)9-5-3-4-6-10(9)15/h3-8H,2H2,1H3;3-8H,2,15H2,1H3.
What are the key properties of ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate?
ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate has a molecular weight of 604.67 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate is sourced from PubChem (CID 158085251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).