methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate

C22H20F2N2O6S — CID 55772627

IUPACmethyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)ccc1OC
InChIInChI=1S/C22H20F2N2O6S/c1-12-19(13-4-7-15(8-5-13)32-21(23)24)25-22(33-12)26-20(28)14-6-9-16(29-2)17(10-14)31-11-18(27)30-3/h4-10,21H,11H2,1-3H3,(H,25,26,28)
InChIKeySWUYBOKZVGQYAT-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.53
Rot. Bonds9

About methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate

methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate (PubChem CID 55772627) has the molecular formula C22H20F2N2O6S and a molecular weight of 478.47 g/mol. Its IUPAC name is methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate
PubChem CID55772627
Molecular FormulaC22H20F2N2O6S
Molecular Weight478.47 g/mol
Exact Mass478.10
IUPAC Namemethyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)ccc1OC
InChIInChI=1S/C22H20F2N2O6S/c1-12-19(13-4-7-15(8-5-13)32-21(23)24)25-22(33-12)26-20(28)14-6-9-16(29-2)17(10-14)31-11-18(27)30-3/h4-10,21H,11H2,1-3H3,(H,25,26,28)
InChIKeySWUYBOKZVGQYAT-UHFFFAOYSA-N
XLogP4.53
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate (CID 55772627) is methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate is COC(=O)COc1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)ccc1OC.
What is the InChIKey of methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate?
The InChIKey is SWUYBOKZVGQYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O6S/c1-12-19(13-4-7-15(8-5-13)32-21(23)24)25-22(33-12)26-20(28)14-6-9-16(29-2)17(10-14)31-11-18(27)30-3/h4-10,21H,11H2,1-3H3,(H,25,26,28).
What are the key properties of methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate?
methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate has a molecular weight of 478.47 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 55772627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).