[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate

C24H21FN2O4S — CID 16605292

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1ccc(-c2cnc(CCC(=O)OCc3csc(COc4ccc(F)cc4)n3)o2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-16-2-4-17(5-3-16)21-12-26-22(31-21)10-11-24(28)30-13-19-15-32-23(27-19)14-29-20-8-6-18(25)7-9-20/h2-9,12,15H,10-11,13-14H2,1H3
InChIKeyDBRAFFNMDIVIDQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.50
Rot. Bonds9

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 16605292) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID16605292
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1ccc(-c2cnc(CCC(=O)OCc3csc(COc4ccc(F)cc4)n3)o2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-16-2-4-17(5-3-16)21-12-26-22(31-21)10-11-24(28)30-13-19-15-32-23(27-19)14-29-20-8-6-18(25)7-9-20/h2-9,12,15H,10-11,13-14H2,1H3
InChIKeyDBRAFFNMDIVIDQ-UHFFFAOYSA-N
XLogP5.50
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.50
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 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate (CID 16605292) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate is Cc1ccc(-c2cnc(CCC(=O)OCc3csc(COc4ccc(F)cc4)n3)o2)cc1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is DBRAFFNMDIVIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-16-2-4-17(5-3-16)21-12-26-22(31-21)10-11-24(28)30-13-19-15-32-23(27-19)14-29-20-8-6-18(25)7-9-20/h2-9,12,15H,10-11,13-14H2,1H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 452.51 g/mol, XLogP of 5.50, 9 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 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 16605292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).