(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate

C21H16F2N2O4S — CID 24619167

IUPAC(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)CCc1ncc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C21H16F2N2O4S/c1-12-16(25-21(28-12)18-3-2-8-30-18)11-27-20(26)7-6-19-24-10-17(29-19)14-5-4-13(22)9-15(14)23/h2-5,8-10H,6-7,11H2,1H3
InChIKeyKFPQYCXJHZYHMA-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.32
Rot. Bonds7

About (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 24619167) has the molecular formula C21H16F2N2O4S and a molecular weight of 430.43 g/mol. Its IUPAC name is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID24619167
Molecular FormulaC21H16F2N2O4S
Molecular Weight430.43 g/mol
Exact Mass430.08
IUPAC Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)CCc1ncc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C21H16F2N2O4S/c1-12-16(25-21(28-12)18-3-2-8-30-18)11-27-20(26)7-6-19-24-10-17(29-19)14-5-4-13(22)9-15(14)23/h2-5,8-10H,6-7,11H2,1H3
InChIKeyKFPQYCXJHZYHMA-UHFFFAOYSA-N
XLogP5.32
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 24619167) is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate is Cc1oc(-c2cccs2)nc1COC(=O)CCc1ncc(-c2ccc(F)cc2F)o1.
What is the InChIKey of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is KFPQYCXJHZYHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4S/c1-12-16(25-21(28-12)18-3-2-8-30-18)11-27-20(26)7-6-19-24-10-17(29-19)14-5-4-13(22)9-15(14)23/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 430.43 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 24619167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).