[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate

C21H19FN2O3S — CID 8553840

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C21H19FN2O3S/c1-15(25)24(19-5-3-2-4-6-19)21-23-18(14-28-21)13-27-20(26)12-9-16-7-10-17(22)11-8-16/h2-8,10-11,14H,9,12-13H2,1H3
InChIKeyKSZNBQBOFJBNOI-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.64
Rot. Bonds7

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate (PubChem CID 8553840) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate
PubChem CID8553840
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C21H19FN2O3S/c1-15(25)24(19-5-3-2-4-6-19)21-23-18(14-28-21)13-27-20(26)12-9-16-7-10-17(22)11-8-16/h2-8,10-11,14H,9,12-13H2,1H3
InChIKeyKSZNBQBOFJBNOI-UHFFFAOYSA-N
XLogP4.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate (CID 8553840) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)CCc2ccc(F)cc2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate?
The InChIKey is KSZNBQBOFJBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-15(25)24(19-5-3-2-4-6-19)21-23-18(14-28-21)13-27-20(26)12-9-16-7-10-17(22)11-8-16/h2-8,10-11,14H,9,12-13H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate has a molecular weight of 398.46 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8553840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).