1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate

C18H17NO2S — CID 78761188

IUPAC1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H17NO2S/c1-13(14-7-3-2-4-8-14)21-18(20)12-11-17-19-15-9-5-6-10-16(15)22-17/h2-10,13H,11-12H2,1H3
InChIKeyAOOUDGYBTYDHCV-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.53
Rot. Bonds5

About 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate

1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 78761188) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID78761188
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H17NO2S/c1-13(14-7-3-2-4-8-14)21-18(20)12-11-17-19-15-9-5-6-10-16(15)22-17/h2-10,13H,11-12H2,1H3
InChIKeyAOOUDGYBTYDHCV-UHFFFAOYSA-N
XLogP4.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 135720328
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907009
bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate
CID 57160380
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate (CID 78761188) is 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate is CC(OC(=O)CCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is AOOUDGYBTYDHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-13(14-7-3-2-4-8-14)21-18(20)12-11-17-19-15-9-5-6-10-16(15)22-17/h2-10,13H,11-12H2,1H3.
What are the key properties of 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate?
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 311.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 78761188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).