3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide

C16H20N2O2S — CID 115699694

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
SMILESC=C(C)COCCNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O2S/c1-12(2)11-20-10-9-17-15(19)7-8-16-18-13-5-3-4-6-14(13)21-16/h3-6H,1,7-11H2,2H3,(H,17,19)
InChIKeyVFBQAOCYKJAZIF-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.94
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide (PubChem CID 115699694) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
PubChem CID115699694
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
SMILESC=C(C)COCCNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O2S/c1-12(2)11-20-10-9-17-15(19)7-8-16-18-13-5-3-4-6-14(13)21-16/h3-6H,1,7-11H2,2H3,(H,17,19)
InChIKeyVFBQAOCYKJAZIF-UHFFFAOYSA-N
XLogP2.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 60654358
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide
CID 95167825
3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103770425
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51208011

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide (CID 115699694) is 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide is C=C(C)COCCNC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide?
The InChIKey is VFBQAOCYKJAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(2)11-20-10-9-17-15(19)7-8-16-18-13-5-3-4-6-14(13)21-16/h3-6H,1,7-11H2,2H3,(H,17,19).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide has a molecular weight of 304.42 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide is sourced from PubChem (CID 115699694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).