2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile

C13H15N3OS — CID 143270964

IUPAC2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile
SMILESCCN1C(=O)CSC1C(C#N)C1=NC=CC2CC12
InChIInChI=1S/C13H15N3OS/c1-2-16-11(17)7-18-13(16)10(6-14)12-9-5-8(9)3-4-15-12/h3-4,8-10,13H,2,5,7H2,1H3
InChIKeyVLHROFUFUDAHTJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.65
Rot. Bonds3

About 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile

2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile (PubChem CID 143270964) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile
PubChem CID143270964
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile
SMILESCCN1C(=O)CSC1C(C#N)C1=NC=CC2CC12
InChIInChI=1S/C13H15N3OS/c1-2-16-11(17)7-18-13(16)10(6-14)12-9-5-8(9)3-4-15-12/h3-4,8-10,13H,2,5,7H2,1H3
InChIKeyVLHROFUFUDAHTJ-UHFFFAOYSA-N
XLogP1.65
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile?
The IUPAC name of 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile (CID 143270964) is 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile?
The canonical SMILES for 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile is CCN1C(=O)CSC1C(C#N)C1=NC=CC2CC12.
What is the InChIKey of 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile?
The InChIKey is VLHROFUFUDAHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-16-11(17)7-18-13(16)10(6-14)12-9-5-8(9)3-4-15-12/h3-4,8-10,13H,2,5,7H2,1H3.
What are the key properties of 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile?
2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile has a molecular weight of 261.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)acetonitrile is sourced from PubChem (CID 143270964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).