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

C21H17FN2O4S — CID 18270896

IUPAC(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)CCc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H17FN2O4S/c1-13-16(24-21(27-13)18-3-2-10-29-18)12-26-20(25)9-8-19-23-11-17(28-19)14-4-6-15(22)7-5-14/h2-7,10-11H,8-9,12H2,1H3
InChIKeyKIHHRWKHJKJWMH-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.18
Rot. Bonds7

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

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 18270896) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID18270896
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)CCc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H17FN2O4S/c1-13-16(24-21(27-13)18-3-2-10-29-18)12-26-20(25)9-8-19-23-11-17(28-19)14-4-6-15(22)7-5-14/h2-7,10-11H,8-9,12H2,1H3
InChIKeyKIHHRWKHJKJWMH-UHFFFAOYSA-N
XLogP5.18
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.18
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-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 18270896) is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is Cc1oc(-c2cccs2)nc1COC(=O)CCc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is KIHHRWKHJKJWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-13-16(24-21(27-13)18-3-2-10-29-18)12-26-20(25)9-8-19-23-11-17(28-19)14-4-6-15(22)7-5-14/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 412.44 g/mol, XLogP of 5.18, 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-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 18270896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).