[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

C17H16N4O5S — CID 8816417

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)Cc2cn3ccsc3n2)c1C
InChIInChI=1S/C17H16N4O5S/c1-10-3-4-13(21(24)25)16(11(10)2)19-14(22)9-26-15(23)7-12-8-20-5-6-27-17(20)18-12/h3-6,8H,7,9H2,1-2H3,(H,19,22)
InChIKeyUWQWUXYFNOXFDY-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.65
Rot. Bonds6

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (PubChem CID 8816417) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
PubChem CID8816417
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)Cc2cn3ccsc3n2)c1C
InChIInChI=1S/C17H16N4O5S/c1-10-3-4-13(21(24)25)16(11(10)2)19-14(22)9-26-15(23)7-12-8-20-5-6-27-17(20)18-12/h3-6,8H,7,9H2,1-2H3,(H,19,22)
InChIKeyUWQWUXYFNOXFDY-UHFFFAOYSA-N
XLogP2.65
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8816809
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8590609
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
[2-(3-methoxyanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817579
[2-(3-ethylanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 4243740
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 3946811
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7800968
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 23796788
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8818035
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8816656

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (CID 8816417) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)Cc2cn3ccsc3n2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The InChIKey is UWQWUXYFNOXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-10-3-4-13(21(24)25)16(11(10)2)19-14(22)9-26-15(23)7-12-8-20-5-6-27-17(20)18-12/h3-6,8H,7,9H2,1-2H3,(H,19,22).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate has a molecular weight of 388.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is sourced from PubChem (CID 8816417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).