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

C17H19NOS — CID 79820340

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C17H19NOS/c1-17(2,3)15-10-20-16(18-15)9-14(19)13-8-11-6-4-5-7-12(11)13/h4-7,10,13H,8-9H2,1-3H3
InChIKeyMNYLDPOQXVSMST-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.89
Rot. Bonds3

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone (PubChem CID 79820340) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
PubChem CID79820340
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C17H19NOS/c1-17(2,3)15-10-20-16(18-15)9-14(19)13-8-11-6-4-5-7-12(11)13/h4-7,10,13H,8-9H2,1-3H3
InChIKeyMNYLDPOQXVSMST-UHFFFAOYSA-N
XLogP3.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone (CID 79820340) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone is CC(C)(C)c1csc(CC(=O)C2Cc3ccccc32)n1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is MNYLDPOQXVSMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-17(2,3)15-10-20-16(18-15)9-14(19)13-8-11-6-4-5-7-12(11)13/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 285.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 79820340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).