6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole

C8H7N3S — CID 107646710

IUPAC6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole
SMILESC#Cc1nc2sc(C)nn2c1C
InChIInChI=1S/C8H7N3S/c1-4-7-5(2)11-8(9-7)12-6(3)10-11/h1H,2-3H3
InChIKeyRRXRGQXABWKDNU-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.39
Rot. Bonds

About 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole

6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 107646710) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID107646710
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole
SMILESC#Cc1nc2sc(C)nn2c1C
InChIInChI=1S/C8H7N3S/c1-4-7-5(2)11-8(9-7)12-6(3)10-11/h1H,2-3H3
InChIKeyRRXRGQXABWKDNU-UHFFFAOYSA-N
XLogP1.39
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646622
2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219230
6-chloro-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 134612538
6-ethyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 107646966
2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole
CID 88992563
2,6-dibromo-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 11529913
4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
CID 107646519
6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 5374303
2-bromo-6-iodo-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 66690731
5-ethyl-2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646481
2,7-dimethyl-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a]benzimidazole
CID 107646659
6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961223

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole (CID 107646710) is 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole is C#Cc1nc2sc(C)nn2c1C.
What is the InChIKey of 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is RRXRGQXABWKDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c1-4-7-5(2)11-8(9-7)12-6(3)10-11/h1H,2-3H3.
What are the key properties of 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 177.23 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 107646710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).