3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H10F3N3O2S2 — CID 68797524

IUPAC3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(Sc2nnc(C(F)(F)F)s2)CCC2CCN12
InChIInChI=1S/C11H10F3N3O2S2/c12-11(13,14)9-15-16-10(21-9)20-6-2-1-5-3-4-17(5)7(6)8(18)19/h5H,1-4H2,(H,18,19)
InChIKeyFTCIRCKVRIDJAO-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.81
Rot. Bonds3

About 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 68797524) has the molecular formula C11H10F3N3O2S2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID68797524
Molecular FormulaC11H10F3N3O2S2
Molecular Weight337.35 g/mol
Exact Mass337.02
IUPAC Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(Sc2nnc(C(F)(F)F)s2)CCC2CCN12
InChIInChI=1S/C11H10F3N3O2S2/c12-11(13,14)9-15-16-10(21-9)20-6-2-1-5-3-4-17(5)7(6)8(18)19/h5H,1-4H2,(H,18,19)
InChIKeyFTCIRCKVRIDJAO-UHFFFAOYSA-N
XLogP2.81
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 68797524) is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(Sc2nnc(C(F)(F)F)s2)CCC2CCN12.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FTCIRCKVRIDJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S2/c12-11(13,14)9-15-16-10(21-9)20-6-2-1-5-3-4-17(5)7(6)8(18)19/h5H,1-4H2,(H,18,19).
What are the key properties of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 68797524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).