[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

C21H17F2NO5S — CID 16575680

IUPAC[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2NO5S/c1-13(19(25)14-2-8-18(9-3-14)29-21(22)23)28-20(26)15-4-6-17(7-5-15)27-10-16-11-30-12-24-16/h2-9,11-13,21H,10H2,1H3
InChIKeyLXYDELUZEFTJTD-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.75
Rot. Bonds9

About [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 16575680) has the molecular formula C21H17F2NO5S and a molecular weight of 433.43 g/mol. Its IUPAC name is [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID16575680
Molecular FormulaC21H17F2NO5S
Molecular Weight433.43 g/mol
Exact Mass433.08
IUPAC Name[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2NO5S/c1-13(19(25)14-2-8-18(9-3-14)29-21(22)23)28-20(26)15-4-6-17(7-5-15)27-10-16-11-30-12-24-16/h2-9,11-13,21H,10H2,1H3
InChIKeyLXYDELUZEFTJTD-UHFFFAOYSA-N
XLogP4.75
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (CID 16575680) is [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is CC(OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is LXYDELUZEFTJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO5S/c1-13(19(25)14-2-8-18(9-3-14)29-21(22)23)28-20(26)15-4-6-17(7-5-15)27-10-16-11-30-12-24-16/h2-9,11-13,21H,10H2,1H3.
What are the key properties of [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 433.43 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 16575680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).