3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

C14H14N2OS — CID 76857549

IUPAC3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C14H14N2OS/c17-14(16-9-3-4-10-16)8-7-13-15-11-5-1-2-6-12(11)18-13/h1-2,5-8H,3-4,9-10H2
InChIKeyWEDNZLNMXMYWBF-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.93
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 76857549) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID76857549
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C14H14N2OS/c17-14(16-9-3-4-10-16)8-7-13-15-11-5-1-2-6-12(11)18-13/h1-2,5-8H,3-4,9-10H2
InChIKeyWEDNZLNMXMYWBF-UHFFFAOYSA-N
XLogP2.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.93
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

(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527396
3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 123472255
(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 2453598
(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
CID 131916772
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 9154199
9-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 131937065

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 76857549) is 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(C=Cc1nc2ccccc2s1)N1CCCC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is WEDNZLNMXMYWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c17-14(16-9-3-4-10-16)8-7-13-15-11-5-1-2-6-12(11)18-13/h1-2,5-8H,3-4,9-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 258.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 76857549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).