ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate

C21H19F3N2O3S — CID 20850432

IUPACethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(C(F)(F)F)cc1-c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C21H19F3N2O3S/c1-3-29-19(27)11-25-17-9-6-14(21(22,23)24)10-16(17)20-26-18(12-30-20)13-4-7-15(28-2)8-5-13/h4-10,12,25H,3,11H2,1-2H3
InChIKeyOYLGRELLYXSFEW-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.48
Rot. Bonds7

About ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate

ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate (PubChem CID 20850432) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate
PubChem CID20850432
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Nameethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(C(F)(F)F)cc1-c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C21H19F3N2O3S/c1-3-29-19(27)11-25-17-9-6-14(21(22,23)24)10-16(17)20-26-18(12-30-20)13-4-7-15(28-2)8-5-13/h4-10,12,25H,3,11H2,1-2H3
InChIKeyOYLGRELLYXSFEW-UHFFFAOYSA-N
XLogP5.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate (CID 20850432) is ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate is CCOC(=O)CNc1ccc(C(F)(F)F)cc1-c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate?
The InChIKey is OYLGRELLYXSFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-3-29-19(27)11-25-17-9-6-14(21(22,23)24)10-16(17)20-26-18(12-30-20)13-4-7-15(28-2)8-5-13/h4-10,12,25H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate?
ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate has a molecular weight of 436.46 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 20850432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).