acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole

C17H21NO2S — CID 143807230

IUPACacetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
SMILESC(=C/C1CCCC1)\Cc1nc2ccccc2s1.CC(=O)O
InChIInChI=1S/C15H17NS.C2H4O2/c1-2-7-12(6-1)8-5-11-15-16-13-9-3-4-10-14(13)17-15;1-2(3)4/h3-5,8-10,12H,1-2,6-7,11H2;1H3,(H,3,4)/b8-5+;
InChIKeyBEALURKGIWXEAF-HAAWTFQLSA-N
MW303.43 g/mol
LogP4.68
Rot. Bonds3

About acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole

acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole (PubChem CID 143807230) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole.

Molecular Properties

Compound Nameacetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
PubChem CID143807230
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameacetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
SMILESC(=C/C1CCCC1)\Cc1nc2ccccc2s1.CC(=O)O
InChIInChI=1S/C15H17NS.C2H4O2/c1-2-7-12(6-1)8-5-11-15-16-13-9-3-4-10-14(13)17-15;1-2(3)4/h3-5,8-10,12H,1-2,6-7,11H2;1H3,(H,3,4)/b8-5+;
InChIKeyBEALURKGIWXEAF-HAAWTFQLSA-N
XLogP4.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
2-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 79826120
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
N'-acetyl-2-(1,3-benzothiazol-2-yl)acetohydrazide
CID 10634351
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide
CID 8803422
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole?
The IUPAC name of acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole (CID 143807230) is acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole.
What is the SMILES notation for acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole?
The canonical SMILES for acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole is C(=C/C1CCCC1)\Cc1nc2ccccc2s1.CC(=O)O.
What is the InChIKey of acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole?
The InChIKey is BEALURKGIWXEAF-HAAWTFQLSA-N. The full InChI is InChI=1S/C15H17NS.C2H4O2/c1-2-7-12(6-1)8-5-11-15-16-13-9-3-4-10-14(13)17-15;1-2(3)4/h3-5,8-10,12H,1-2,6-7,11H2;1H3,(H,3,4)/b8-5+;.
What are the key properties of acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole?
acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole has a molecular weight of 303.43 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole is sourced from PubChem (CID 143807230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).