4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane

C16H23NS — CID 169190332

IUPAC4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane
SMILESC=C(C1=CC2CC2C=C1)c1cscn1.CC.CC
InChIInChI=1S/C12H11NS.2C2H6/c1-8(12-6-14-7-13-12)9-2-3-10-5-11(10)4-9;2*1-2/h2-4,6-7,10-11H,1,5H2;2*1-2H3
InChIKeyBYIVELCFFDDCDE-UHFFFAOYSA-N
MW261.43 g/mol
LogP5.34
Rot. Bonds2

About 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane

4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane (PubChem CID 169190332) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane.

Molecular Properties

Compound Name4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane
PubChem CID169190332
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane
SMILESC=C(C1=CC2CC2C=C1)c1cscn1.CC.CC
InChIInChI=1S/C12H11NS.2C2H6/c1-8(12-6-14-7-13-12)9-2-3-10-5-11(10)4-9;2*1-2/h2-4,6-7,10-11H,1,5H2;2*1-2H3
InChIKeyBYIVELCFFDDCDE-UHFFFAOYSA-N
XLogP5.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane?
The IUPAC name of 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane (CID 169190332) is 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane.
What is the SMILES notation for 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane?
The canonical SMILES for 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane is C=C(C1=CC2CC2C=C1)c1cscn1.CC.CC.
What is the InChIKey of 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane?
The InChIKey is BYIVELCFFDDCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS.2C2H6/c1-8(12-6-14-7-13-12)9-2-3-10-5-11(10)4-9;2*1-2/h2-4,6-7,10-11H,1,5H2;2*1-2H3.
What are the key properties of 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane?
4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane has a molecular weight of 261.43 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-1,3-thiazole;ethane is sourced from PubChem (CID 169190332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).