3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one

C12H11NOS — CID 116622648

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CC1Cc2ccccc21
InChIInChI=1S/C12H11NOS/c14-12-13(5-6-15-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2
InChIKeyNBKVYPSANWBJGR-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.25
Rot. Bonds2

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one (PubChem CID 116622648) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one
PubChem CID116622648
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CC1Cc2ccccc21
InChIInChI=1S/C12H11NOS/c14-12-13(5-6-15-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2
InChIKeyNBKVYPSANWBJGR-UHFFFAOYSA-N
XLogP2.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 66410193
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole
CID 114936055
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one
CID 79784821
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylindole
CID 116620411
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid
CID 66419533
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylbenzimidazol-2-one
CID 116621220
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione
CID 80649761
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylimidazol-2-amine
CID 106575971
(3R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrrolidin-3-ol
CID 66394300
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxyindole
CID 83165935
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one
CID 103961790

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one (CID 116622648) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one is O=c1sccn1CC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one?
The InChIKey is NBKVYPSANWBJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c14-12-13(5-6-15-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2.
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one has a molecular weight of 217.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one is sourced from PubChem (CID 116622648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).