(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one

C17H14N2OS2 — CID 17473489

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1CCc2sccc2C1
InChIInChI=1S/C17H14N2OS2/c20-17(19-9-7-14-12(11-19)8-10-21-14)6-5-16-18-13-3-1-2-4-15(13)22-16/h1-6,8,10H,7,9,11H2/b6-5+
InChIKeyGNFZOKLHRZJHIU-AATRIKPKSA-N
MW326.45 g/mol
LogP3.96
Rot. Bonds2

About (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (PubChem CID 17473489) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
PubChem CID17473489
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1CCc2sccc2C1
InChIInChI=1S/C17H14N2OS2/c20-17(19-9-7-14-12(11-19)8-10-21-14)6-5-16-18-13-3-1-2-4-15(13)22-16/h1-6,8,10H,7,9,11H2/b6-5+
InChIKeyGNFZOKLHRZJHIU-AATRIKPKSA-N
XLogP3.96
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(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-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 24684946
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 30328237
(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 131919696
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 47023194
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 123472255
9-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 131937065
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2s1)N1CCc2sccc2C1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The InChIKey is GNFZOKLHRZJHIU-AATRIKPKSA-N. The full InChI is InChI=1S/C17H14N2OS2/c20-17(19-9-7-14-12(11-19)8-10-21-14)6-5-16-18-13-3-1-2-4-15(13)22-16/h1-6,8,10H,7,9,11H2/b6-5+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one has a molecular weight of 326.45 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 17473489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).