3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol

C13H13ClN4O2S — CID 133494882

IUPAC3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nn2cc(-c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C13H13ClN4O2S/c14-9-3-1-8(2-4-9)11-6-18-13(16-11)21-12(17-18)15-5-10(20)7-19/h1-4,6,10,19-20H,5,7H2,(H,15,17)
InChIKeyJERYBQPCHASEOP-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.88
Rot. Bonds5

About 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol

3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol (PubChem CID 133494882) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol
PubChem CID133494882
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nn2cc(-c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C13H13ClN4O2S/c14-9-3-1-8(2-4-9)11-6-18-13(16-11)21-12(17-18)15-5-10(20)7-19/h1-4,6,10,19-20H,5,7H2,(H,15,17)
InChIKeyJERYBQPCHASEOP-UHFFFAOYSA-N
XLogP1.88
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol (CID 133494882) is 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol is OCC(O)CNc1nn2cc(-c3ccc(Cl)cc3)nc2s1.
What is the InChIKey of 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol?
The InChIKey is JERYBQPCHASEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c14-9-3-1-8(2-4-9)11-6-18-13(16-11)21-12(17-18)15-5-10(20)7-19/h1-4,6,10,19-20H,5,7H2,(H,15,17).
What are the key properties of 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol?
3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol has a molecular weight of 324.79 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 133494882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).