[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate

C22H18FN3O3S — CID 55503365

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate
SMILESO=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H18FN3O3S/c23-18-6-8-20(9-7-18)28-14-21-25-19(15-30-21)13-29-22(27)17-4-2-16(3-5-17)12-26-11-1-10-24-26/h1-11,15H,12-14H2
InChIKeyZXASJENHWLHKSW-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.46
Rot. Bonds8

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 55503365) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID55503365
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate
SMILESO=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H18FN3O3S/c23-18-6-8-20(9-7-18)28-14-21-25-19(15-30-21)13-29-22(27)17-4-2-16(3-5-17)12-26-11-1-10-24-26/h1-11,15H,12-14H2
InChIKeyZXASJENHWLHKSW-UHFFFAOYSA-N
XLogP4.46
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate (CID 55503365) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate is O=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is ZXASJENHWLHKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-18-6-8-20(9-7-18)28-14-21-25-19(15-30-21)13-29-22(27)17-4-2-16(3-5-17)12-26-11-1-10-24-26/h1-11,15H,12-14H2.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 55503365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).