2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate

C18H16FNO2S — CID 78822451

IUPAC2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
SMILESO=C(CCc1ccc(F)cc1)OCCc1nc2ccccc2s1
InChIInChI=1S/C18H16FNO2S/c19-14-8-5-13(6-9-14)7-10-18(21)22-12-11-17-20-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10-12H2
InChIKeyLECXYPOLPUTNMW-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.15
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate

2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate (PubChem CID 78822451) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
PubChem CID78822451
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
SMILESO=C(CCc1ccc(F)cc1)OCCc1nc2ccccc2s1
InChIInChI=1S/C18H16FNO2S/c19-14-8-5-13(6-9-14)7-10-18(21)22-12-11-17-20-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10-12H2
InChIKeyLECXYPOLPUTNMW-UHFFFAOYSA-N
XLogP4.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907506
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 16569520
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 46613933
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2086298
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
CID 13285733
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate (CID 78822451) is 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate is O=C(CCc1ccc(F)cc1)OCCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate?
The InChIKey is LECXYPOLPUTNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c19-14-8-5-13(6-9-14)7-10-18(21)22-12-11-17-20-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10-12H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate?
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate has a molecular weight of 329.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 78822451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).