3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

C19H11ClF3N3O3S — CID 69111993

IUPAC3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(-c2cccc(C(F)(F)F)c2)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C19H11ClF3N3O3S/c20-16-5-4-15(30-16)14-7-12(25-29-14)9-26-13(18(27)28)8-24-17(26)10-2-1-3-11(6-10)19(21,22)23/h1-8H,9H2,(H,27,28)
InChIKeyZVMDYTLOQBSVCG-UHFFFAOYSA-N
MW453.83 g/mol
LogP5.69
Rot. Bonds5

About 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 69111993) has the molecular formula C19H11ClF3N3O3S and a molecular weight of 453.83 g/mol. Its IUPAC name is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
PubChem CID69111993
Molecular FormulaC19H11ClF3N3O3S
Molecular Weight453.83 g/mol
Exact Mass453.02
IUPAC Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(-c2cccc(C(F)(F)F)c2)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C19H11ClF3N3O3S/c20-16-5-4-15(30-16)14-7-12(25-29-14)9-26-13(18(27)28)8-24-17(26)10-2-1-3-11(6-10)19(21,22)23/h1-8H,9H2,(H,27,28)
InChIKeyZVMDYTLOQBSVCG-UHFFFAOYSA-N
XLogP5.69
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.83
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid (CID 69111993) is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid is O=C(O)c1cnc(-c2cccc(C(F)(F)F)c2)n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is ZVMDYTLOQBSVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3S/c20-16-5-4-15(30-16)14-7-12(25-29-14)9-26-13(18(27)28)8-24-17(26)10-2-1-3-11(6-10)19(21,22)23/h1-8H,9H2,(H,27,28).
What are the key properties of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 453.83 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 69111993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).