[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C20H19FN2O3S — CID 7628813

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3S/c1-2-23(15-9-7-14(21)8-10-15)19(24)13-26-20(25)12-11-18-22-16-5-3-4-6-17(16)27-18/h3-10H,2,11-13H2,1H3
InChIKeyZHVRWRCSDDLJJI-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.96
Rot. Bonds7

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 7628813) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID7628813
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3S/c1-2-23(15-9-7-14(21)8-10-15)19(24)13-26-20(25)12-11-18-22-16-5-3-4-6-17(16)27-18/h3-10H,2,11-13H2,1H3
InChIKeyZHVRWRCSDDLJJI-UHFFFAOYSA-N
XLogP3.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 7628813) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is ZHVRWRCSDDLJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-2-23(15-9-7-14(21)8-10-15)19(24)13-26-20(25)12-11-18-22-16-5-3-4-6-17(16)27-18/h3-10H,2,11-13H2,1H3.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 386.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 7628813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).