2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C15H13NOS — CID 64984524

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(C3Cc4ccccc43)nc21
InChIInChI=1S/C15H13NOS/c17-12-6-3-7-13-14(12)16-15(18-13)11-8-9-4-1-2-5-10(9)11/h1-2,4-5,11H,3,6-8H2
InChIKeyZFIAIYJIHDGAOW-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.35
Rot. Bonds1

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64984524) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64984524
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(C3Cc4ccccc43)nc21
InChIInChI=1S/C15H13NOS/c17-12-6-3-7-13-14(12)16-15(18-13)11-8-9-4-1-2-5-10(9)11/h1-2,4-5,11H,3,6-8H2
InChIKeyZFIAIYJIHDGAOW-UHFFFAOYSA-N
XLogP3.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64984524) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(C3Cc4ccccc43)nc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is ZFIAIYJIHDGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c17-12-6-3-7-13-14(12)16-15(18-13)11-8-9-4-1-2-5-10(9)11/h1-2,4-5,11H,3,6-8H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 255.34 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64984524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).