3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C8H6ClN3O2S — CID 64835099

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1Cc1nnsc1Cl
InChIInChI=1S/C8H6ClN3O2S/c9-6-5(10-11-15-6)2-12-7(13)3-1-4(3)8(12)14/h3-4H,1-2H2
InChIKeyICPLGBWAWVRELV-UHFFFAOYSA-N
MW243.67 g/mol
LogP0.70
Rot. Bonds2

About 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835099) has the molecular formula C8H6ClN3O2S and a molecular weight of 243.67 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835099
Molecular FormulaC8H6ClN3O2S
Molecular Weight243.67 g/mol
Exact Mass242.99
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1Cc1nnsc1Cl
InChIInChI=1S/C8H6ClN3O2S/c9-6-5(10-11-15-6)2-12-7(13)3-1-4(3)8(12)14/h3-4H,1-2H2
InChIKeyICPLGBWAWVRELV-UHFFFAOYSA-N
XLogP0.70
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835099) is 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1Cc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ICPLGBWAWVRELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2S/c9-6-5(10-11-15-6)2-12-7(13)3-1-4(3)8(12)14/h3-4H,1-2H2.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 243.67 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).