1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C15H11F4N5O3S — CID 69232087

IUPAC1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C15H11F4N5O3S/c1-2-26-10-5-7(11-20-3-4-27-11)9(6-8(10)16)21-13(25)22-14-24-23-12(28-14)15(17,18)19/h3-6H,2H2,1H3,(H2,21,22,24,25)
InChIKeyVBFGXLYLTGLXHU-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.39
Rot. Bonds5

About 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 69232087) has the molecular formula C15H11F4N5O3S and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID69232087
Molecular FormulaC15H11F4N5O3S
Molecular Weight417.34 g/mol
Exact Mass417.05
IUPAC Name1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C15H11F4N5O3S/c1-2-26-10-5-7(11-20-3-4-27-11)9(6-8(10)16)21-13(25)22-14-24-23-12(28-14)15(17,18)19/h3-6H,2H2,1H3,(H2,21,22,24,25)
InChIKeyVBFGXLYLTGLXHU-UHFFFAOYSA-N
XLogP4.39
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 69232087) is 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F.
What is the InChIKey of 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VBFGXLYLTGLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O3S/c1-2-26-10-5-7(11-20-3-4-27-11)9(6-8(10)16)21-13(25)22-14-24-23-12(28-14)15(17,18)19/h3-6H,2H2,1H3,(H2,21,22,24,25).
What are the key properties of 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 417.34 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 69232087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).