methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate

C20H14ClF2N3O2S — CID 59579107

IUPACmethyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
SMILESCOC(=O)Cc1csc2nc(-c3ccc(F)cc3Cl)c(Nc3ccc(F)cc3)n12
InChIInChI=1S/C20H14ClF2N3O2S/c1-28-17(27)9-14-10-29-20-25-18(15-7-4-12(23)8-16(15)21)19(26(14)20)24-13-5-2-11(22)3-6-13/h2-8,10,24H,9H2,1H3
InChIKeyJSOZTMFQKRSXGG-UHFFFAOYSA-N
MW433.87 g/mol
LogP5.45
Rot. Bonds5

About methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate

methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate (PubChem CID 59579107) has the molecular formula C20H14ClF2N3O2S and a molecular weight of 433.87 g/mol. Its IUPAC name is methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
PubChem CID59579107
Molecular FormulaC20H14ClF2N3O2S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Namemethyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
SMILESCOC(=O)Cc1csc2nc(-c3ccc(F)cc3Cl)c(Nc3ccc(F)cc3)n12
InChIInChI=1S/C20H14ClF2N3O2S/c1-28-17(27)9-14-10-29-20-25-18(15-7-4-12(23)8-16(15)21)19(26(14)20)24-13-5-2-11(22)3-6-13/h2-8,10,24H,9H2,1H3
InChIKeyJSOZTMFQKRSXGG-UHFFFAOYSA-N
XLogP5.45
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate (CID 59579107) is methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate is COC(=O)Cc1csc2nc(-c3ccc(F)cc3Cl)c(Nc3ccc(F)cc3)n12.
What is the InChIKey of methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate?
The InChIKey is JSOZTMFQKRSXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O2S/c1-28-17(27)9-14-10-29-20-25-18(15-7-4-12(23)8-16(15)21)19(26(14)20)24-13-5-2-11(22)3-6-13/h2-8,10,24H,9H2,1H3.
What are the key properties of methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate?
methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate has a molecular weight of 433.87 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2-chloro-4-fluorophenyl)-5-(4-fluoroanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate is sourced from PubChem (CID 59579107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).