5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea

C20H20Cl2F3N3O4S — CID 67428862

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea
SMILESCCNC(=O)NC.Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)O
InChIInChI=1S/C16H10Cl2F3NO3S.C4H10N2O/c1-7-2-12(26-13(7)14(23)24)11-6-15(25-22-11,16(19,20)21)8-3-9(17)5-10(18)4-8;1-3-6-4(7)5-2/h2-5H,6H2,1H3,(H,23,24);3H2,1-2H3,(H2,5,6,7)
InChIKeyRAKNERSLGSFQPW-UHFFFAOYSA-N
MW526.36 g/mol
LogP5.58
Rot. Bonds4

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea (PubChem CID 67428862) has the molecular formula C20H20Cl2F3N3O4S and a molecular weight of 526.36 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea
PubChem CID67428862
Molecular FormulaC20H20Cl2F3N3O4S
Molecular Weight526.36 g/mol
Exact Mass525.05
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea
SMILESCCNC(=O)NC.Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)O
InChIInChI=1S/C16H10Cl2F3NO3S.C4H10N2O/c1-7-2-12(26-13(7)14(23)24)11-6-15(25-22-11,16(19,20)21)8-3-9(17)5-10(18)4-8;1-3-6-4(7)5-2/h2-5H,6H2,1H3,(H,23,24);3H2,1-2H3,(H2,5,6,7)
InChIKeyRAKNERSLGSFQPW-UHFFFAOYSA-N
XLogP5.58
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.36
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea (CID 67428862) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea is CCNC(=O)NC.Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)O.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea?
The InChIKey is RAKNERSLGSFQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO3S.C4H10N2O/c1-7-2-12(26-13(7)14(23)24)11-6-15(25-22-11,16(19,20)21)8-3-9(17)5-10(18)4-8;1-3-6-4(7)5-2/h2-5H,6H2,1H3,(H,23,24);3H2,1-2H3,(H2,5,6,7).
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea has a molecular weight of 526.36 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxylic acid;1-ethyl-3-methylurea is sourced from PubChem (CID 67428862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).