methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate

C23H21F2N3O3S — CID 59579224

IUPACmethyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
SMILESCOC(=O)Cc1csc2nc(-c3c(F)cc(OC)cc3F)c(Nc3c(C)cccc3C)n12
InChIInChI=1S/C23H21F2N3O3S/c1-12-6-5-7-13(2)20(12)26-22-21(19-16(24)9-15(30-3)10-17(19)25)27-23-28(22)14(11-32-23)8-18(29)31-4/h5-7,9-11,26H,8H2,1-4H3
InChIKeyGPZMYPUNGKJQSL-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.43
Rot. Bonds6

About methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate

methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate (PubChem CID 59579224) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
PubChem CID59579224
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC Namemethyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
SMILESCOC(=O)Cc1csc2nc(-c3c(F)cc(OC)cc3F)c(Nc3c(C)cccc3C)n12
InChIInChI=1S/C23H21F2N3O3S/c1-12-6-5-7-13(2)20(12)26-22-21(19-16(24)9-15(30-3)10-17(19)25)27-23-28(22)14(11-32-23)8-18(29)31-4/h5-7,9-11,26H,8H2,1-4H3
InChIKeyGPZMYPUNGKJQSL-UHFFFAOYSA-N
XLogP5.43
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate (CID 59579224) is methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate is COC(=O)Cc1csc2nc(-c3c(F)cc(OC)cc3F)c(Nc3c(C)cccc3C)n12.
What is the InChIKey of methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate?
The InChIKey is GPZMYPUNGKJQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-12-6-5-7-13(2)20(12)26-22-21(19-16(24)9-15(30-3)10-17(19)25)27-23-28(22)14(11-32-23)8-18(29)31-4/h5-7,9-11,26H,8H2,1-4H3.
What are the key properties of methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate?
methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate has a molecular weight of 457.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-dimethylanilino)imidazo[2,1-b][1,3]thiazol-3-yl]acetate is sourced from PubChem (CID 59579224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).