2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone

C14H14N2OS — CID 105112446

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone
SMILESCCc1nnsc1C(=O)CC1Cc2ccccc21
InChIInChI=1S/C14H14N2OS/c1-2-12-14(18-16-15-12)13(17)8-10-7-9-5-3-4-6-11(9)10/h3-6,10H,2,7-8H2,1H3
InChIKeyYWDVWZDCEOBVSS-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.01
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone (PubChem CID 105112446) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone
PubChem CID105112446
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone
SMILESCCc1nnsc1C(=O)CC1Cc2ccccc21
InChIInChI=1S/C14H14N2OS/c1-2-12-14(18-16-15-12)13(17)8-10-7-9-5-3-4-6-11(9)10/h3-6,10H,2,7-8H2,1H3
InChIKeyYWDVWZDCEOBVSS-UHFFFAOYSA-N
XLogP3.01
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 105127627
2-cyclopentyl-1-(4-ethylthiadiazol-5-yl)ethanone
CID 105092243
(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125131468
1-(4-ethylthiadiazol-5-yl)-2-(oxan-4-yl)ethanone
CID 105092076
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone
CID 66419552
1-(4-ethylthiadiazol-5-yl)-2-pyridin-2-ylethanone
CID 105108103
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
CID 115780262
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanone
CID 104799663

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone (CID 105112446) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone is CCc1nnsc1C(=O)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone?
The InChIKey is YWDVWZDCEOBVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-2-12-14(18-16-15-12)13(17)8-10-7-9-5-3-4-6-11(9)10/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone has a molecular weight of 258.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethylthiadiazol-5-yl)ethanone is sourced from PubChem (CID 105112446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).