[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate

C21H18F2N2O4S — CID 42438100

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOc1ccccc1-c1nc(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C21H18F2N2O4S/c1-2-28-18-6-4-3-5-15(18)21-25-14(12-30-21)10-20(27)29-11-19(26)24-13-7-8-16(22)17(23)9-13/h3-9,12H,2,10-11H2,1H3,(H,24,26)
InChIKeyUUOSQJHUDVUXJB-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.21
Rot. Bonds8

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 42438100) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID42438100
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOc1ccccc1-c1nc(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C21H18F2N2O4S/c1-2-28-18-6-4-3-5-15(18)21-25-14(12-30-21)10-20(27)29-11-19(26)24-13-7-8-16(22)17(23)9-13/h3-9,12H,2,10-11H2,1H3,(H,24,26)
InChIKeyUUOSQJHUDVUXJB-UHFFFAOYSA-N
XLogP4.21
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 42438100) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate is CCOc1ccccc1-c1nc(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cs1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is UUOSQJHUDVUXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c1-2-28-18-6-4-3-5-15(18)21-25-14(12-30-21)10-20(27)29-11-19(26)24-13-7-8-16(22)17(23)9-13/h3-9,12H,2,10-11H2,1H3,(H,24,26).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 432.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 42438100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).