ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate

C22H22F2N2O4S — CID 67549159

IUPACethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)c1c(C=Cc2cccc(OC(F)F)c2OCC2CCC2)nc2sccn12
InChIInChI=1S/C22H22F2N2O4S/c1-2-28-20(27)18-16(25-22-26(18)11-12-31-22)10-9-15-7-4-8-17(30-21(23)24)19(15)29-13-14-5-3-6-14/h4,7-12,14,21H,2-3,5-6,13H2,1H3
InChIKeyOHTQYUMGBHYSKO-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.52
Rot. Bonds9

About ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate

ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate (PubChem CID 67549159) has the molecular formula C22H22F2N2O4S and a molecular weight of 448.49 g/mol. Its IUPAC name is ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
PubChem CID67549159
Molecular FormulaC22H22F2N2O4S
Molecular Weight448.49 g/mol
Exact Mass448.13
IUPAC Nameethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)c1c(C=Cc2cccc(OC(F)F)c2OCC2CCC2)nc2sccn12
InChIInChI=1S/C22H22F2N2O4S/c1-2-28-20(27)18-16(25-22-26(18)11-12-31-22)10-9-15-7-4-8-17(30-21(23)24)19(15)29-13-14-5-3-6-14/h4,7-12,14,21H,2-3,5-6,13H2,1H3
InChIKeyOHTQYUMGBHYSKO-UHFFFAOYSA-N
XLogP5.52
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 86761710
6-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-N-[4-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67549825
6-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 75215309
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753387
ethyl 2-[2-[3-(difluoromethoxy)-2-hydroxyphenyl]ethenyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 67549111
6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 46833852
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753133
6-[4-cyclopropyl-5-[2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 91566330
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753446
6-[5-[2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]-4-propan-2-yl-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 91312521
7-[2-[2-(cyclopropylmethoxy)-3-ethylphenyl]ethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 67491458
4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile
CID 69029210

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?
The IUPAC name of ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate (CID 67549159) is ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate.
What is the SMILES notation for ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?
The canonical SMILES for ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate is CCOC(=O)c1c(C=Cc2cccc(OC(F)F)c2OCC2CCC2)nc2sccn12.
What is the InChIKey of ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?
The InChIKey is OHTQYUMGBHYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4S/c1-2-28-20(27)18-16(25-22-26(18)11-12-31-22)10-9-15-7-4-8-17(30-21(23)24)19(15)29-13-14-5-3-6-14/h4,7-12,14,21H,2-3,5-6,13H2,1H3.
What are the key properties of ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?
ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-(cyclobutylmethoxy)-3-(difluoromethoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 67549159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).