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

C21H19FN2O3S — CID 55324992

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2cccc(F)c2)cs1
InChIInChI=1S/C21H19FN2O3S/c1-14-5-2-3-8-18(14)24-19(25)11-20-23-17(13-28-20)12-27-21(26)10-15-6-4-7-16(22)9-15/h2-9,13H,10-12H2,1H3,(H,24,25)
InChIKeyFFKRSAGUDYRNPP-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.06
Rot. Bonds7

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate (PubChem CID 55324992) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
PubChem CID55324992
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2cccc(F)c2)cs1
InChIInChI=1S/C21H19FN2O3S/c1-14-5-2-3-8-18(14)24-19(25)11-20-23-17(13-28-20)12-27-21(26)10-15-6-4-7-16(22)9-15/h2-9,13H,10-12H2,1H3,(H,24,25)
InChIKeyFFKRSAGUDYRNPP-UHFFFAOYSA-N
XLogP4.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2535825
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 38170485
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46560838
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 46601597
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4781178
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 2649257
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46561251

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate (CID 55324992) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2cccc(F)c2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate?
The InChIKey is FFKRSAGUDYRNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-14-5-2-3-8-18(14)24-19(25)11-20-23-17(13-28-20)12-27-21(26)10-15-6-4-7-16(22)9-15/h2-9,13H,10-12H2,1H3,(H,24,25).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate has a molecular weight of 398.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 55324992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).