(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one

C16H16N2OS — CID 131930540

IUPAC(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H16N2OS/c19-16(18-10-11-5-6-12(18)9-11)8-7-15-17-13-3-1-2-4-14(13)20-15/h1-4,7-8,11-12H,5-6,9-10H2/b8-7+/t11-,12-/m0/s1
InChIKeyFQRNUMHCGMCUQH-BRQSLIGTSA-N
MW284.38 g/mol
LogP3.32
Rot. Bonds2

About (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one

(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one (PubChem CID 131930540) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
PubChem CID131930540
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H16N2OS/c19-16(18-10-11-5-6-12(18)9-11)8-7-15-17-13-3-1-2-4-14(13)20-15/h1-4,7-8,11-12H,5-6,9-10H2/b8-7+/t11-,12-/m0/s1
InChIKeyFQRNUMHCGMCUQH-BRQSLIGTSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 131932239
(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
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(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
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CID 131919696
(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
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(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
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(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
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(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one (CID 131930540) is (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2s1)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one?
The InChIKey is FQRNUMHCGMCUQH-BRQSLIGTSA-N. The full InChI is InChI=1S/C16H16N2OS/c19-16(18-10-11-5-6-12(18)9-11)8-7-15-17-13-3-1-2-4-14(13)20-15/h1-4,7-8,11-12H,5-6,9-10H2/b8-7+/t11-,12-/m0/s1.
What are the key properties of (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one?
(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one has a molecular weight of 284.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 131930540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).