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

C22H17FN2O4S2 — CID 16575696

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C22H17FN2O4S2/c23-16-3-7-20(8-4-16)28-11-21-25-18(13-31-21)10-29-22(26)15-1-5-19(6-2-15)27-9-17-12-30-14-24-17/h1-8,12-14H,9-11H2
InChIKeyBHZJZAFSGYVIND-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.25
Rot. Bonds9

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

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 16575696) has the molecular formula C22H17FN2O4S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID16575696
Molecular FormulaC22H17FN2O4S2
Molecular Weight456.52 g/mol
Exact Mass456.06
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C22H17FN2O4S2/c23-16-3-7-20(8-4-16)28-11-21-25-18(13-31-21)10-29-22(26)15-1-5-19(6-2-15)27-9-17-12-30-14-24-17/h1-8,12-14H,9-11H2
InChIKeyBHZJZAFSGYVIND-UHFFFAOYSA-N
XLogP5.25
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate (CID 16575696) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate is O=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(OCc2cscn2)cc1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is BHZJZAFSGYVIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S2/c23-16-3-7-20(8-4-16)28-11-21-25-18(13-31-21)10-29-22(26)15-1-5-19(6-2-15)27-9-17-12-30-14-24-17/h1-8,12-14H,9-11H2.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 456.52 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 16575696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).