[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate

C21H19FN2O4S — CID 9140091

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)COc2ccccc2F)cs1
InChIInChI=1S/C21H19FN2O4S/c1-14-6-5-7-17(10-14)24(15(2)25)21-23-16(13-29-21)11-28-20(26)12-27-19-9-4-3-8-18(19)22/h3-10,13H,11-12H2,1-2H3
InChIKeyIRCLZCQJVDKBLT-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.40
Rot. Bonds7

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate (PubChem CID 9140091) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate
PubChem CID9140091
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)COc2ccccc2F)cs1
InChIInChI=1S/C21H19FN2O4S/c1-14-6-5-7-17(10-14)24(15(2)25)21-23-16(13-29-21)11-28-20(26)12-27-19-9-4-3-8-18(19)22/h3-10,13H,11-12H2,1-2H3
InChIKeyIRCLZCQJVDKBLT-UHFFFAOYSA-N
XLogP4.40
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate (CID 9140091) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)COc2ccccc2F)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate?
The InChIKey is IRCLZCQJVDKBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-14-6-5-7-17(10-14)24(15(2)25)21-23-16(13-29-21)11-28-20(26)12-27-19-9-4-3-8-18(19)22/h3-10,13H,11-12H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate has a molecular weight of 414.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 9140091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).