[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate

C21H19FN2O3S — CID 7957980

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
SMILESCC(=O)N(c1nc(COC(=O)CCc2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C21H19FN2O3S/c1-15(25)24(19-10-6-5-9-18(19)22)21-23-17(14-28-21)13-27-20(26)12-11-16-7-3-2-4-8-16/h2-10,14H,11-13H2,1H3
InChIKeyCWVTZLBDHZJMDF-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.64
Rot. Bonds7

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate (PubChem CID 7957980) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
PubChem CID7957980
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
SMILESCC(=O)N(c1nc(COC(=O)CCc2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C21H19FN2O3S/c1-15(25)24(19-10-6-5-9-18(19)22)21-23-17(14-28-21)13-27-20(26)12-11-16-7-3-2-4-8-16/h2-10,14H,11-13H2,1H3
InChIKeyCWVTZLBDHZJMDF-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-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate (CID 7957980) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate is CC(=O)N(c1nc(COC(=O)CCc2ccccc2)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The InChIKey is CWVTZLBDHZJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-15(25)24(19-10-6-5-9-18(19)22)21-23-17(14-28-21)13-27-20(26)12-11-16-7-3-2-4-8-16/h2-10,14H,11-13H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate 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-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate is sourced from PubChem (CID 7957980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).