[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate

C14H8BrClFN3O3S — CID 2419742

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
SMILESO=C(COC(=O)c1c(Cl)nc2sccn12)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H8BrClFN3O3S/c15-7-1-2-9(8(17)5-7)18-10(21)6-23-13(22)11-12(16)19-14-20(11)3-4-24-14/h1-5H,6H2,(H,18,21)
InChIKeyKZNVCDUCOVLLPY-UHFFFAOYSA-N
MW432.66 g/mol
LogP3.75
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate (PubChem CID 2419742) has the molecular formula C14H8BrClFN3O3S and a molecular weight of 432.66 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
PubChem CID2419742
Molecular FormulaC14H8BrClFN3O3S
Molecular Weight432.66 g/mol
Exact Mass430.91
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
SMILESO=C(COC(=O)c1c(Cl)nc2sccn12)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H8BrClFN3O3S/c15-7-1-2-9(8(17)5-7)18-10(21)6-23-13(22)11-12(16)19-14-20(11)3-4-24-14/h1-5H,6H2,(H,18,21)
InChIKeyKZNVCDUCOVLLPY-UHFFFAOYSA-N
XLogP3.75
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Bromoanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 4277893
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360391
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360392
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360407
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360408
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360409
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360410
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360413
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360414
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360420
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360421
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 8360425

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate (CID 2419742) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate is O=C(COC(=O)c1c(Cl)nc2sccn12)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate?
The InChIKey is KZNVCDUCOVLLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O3S/c15-7-1-2-9(8(17)5-7)18-10(21)6-23-13(22)11-12(16)19-14-20(11)3-4-24-14/h1-5H,6H2,(H,18,21).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate has a molecular weight of 432.66 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 2419742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).