[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate

C21H19FN2O3S — CID 2471181

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1C
InChIInChI=1S/C21H19FN2O3S/c1-13-6-7-17(8-14(13)2)23-19(25)11-27-20(26)10-18-12-28-21(24-18)15-4-3-5-16(22)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyBGRFMRJXIIJSEM-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.29
Rot. Bonds6

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 2471181) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate
PubChem CID2471181
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1C
InChIInChI=1S/C21H19FN2O3S/c1-13-6-7-17(8-14(13)2)23-19(25)11-27-20(26)10-18-12-28-21(24-18)15-4-3-5-16(22)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyBGRFMRJXIIJSEM-UHFFFAOYSA-N
XLogP4.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate (CID 2471181) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate is Cc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is BGRFMRJXIIJSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-13-6-7-17(8-14(13)2)23-19(25)11-27-20(26)10-18-12-28-21(24-18)15-4-3-5-16(22)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,25).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 398.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2471181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).