3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide

C18H16N2OS — CID 78573930

IUPAC3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)NCCc1ccccc1
InChIInChI=1S/C18H16N2OS/c21-17(19-13-12-14-6-2-1-3-7-14)10-11-18-20-15-8-4-5-9-16(15)22-18/h1-11H,12-13H2,(H,19,21)
InChIKeyRYYFRXSIJKXROA-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.67
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 78573930) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
PubChem CID78573930
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)NCCc1ccccc1
InChIInChI=1S/C18H16N2OS/c21-17(19-13-12-14-6-2-1-3-7-14)10-11-18-20-15-8-4-5-9-16(15)22-18/h1-11H,12-13H2,(H,19,21)
InChIKeyRYYFRXSIJKXROA-UHFFFAOYSA-N
XLogP3.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
3-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 7044085
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
CID 137242264
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide
CID 171139541
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 56789537
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527419

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide (CID 78573930) is 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide is O=C(C=Cc1nc2ccccc2s1)NCCc1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is RYYFRXSIJKXROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c21-17(19-13-12-14-6-2-1-3-7-14)10-11-18-20-15-8-4-5-9-16(15)22-18/h1-11H,12-13H2,(H,19,21).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 308.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 78573930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).