6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole

C13H11N3S2 — CID 12505776

IUPAC6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole
SMILESC=CCSc1nn2cc(-c3ccccc3)nc2s1
InChIInChI=1S/C13H11N3S2/c1-2-8-17-13-15-16-9-11(14-12(16)18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2
InChIKeyXFSGKDWNPPQNPL-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.74
Rot. Bonds4

About 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole

6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 12505776) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID12505776
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC Name6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole
SMILESC=CCSc1nn2cc(-c3ccccc3)nc2s1
InChIInChI=1S/C13H11N3S2/c1-2-8-17-13-15-16-9-11(14-12(16)18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2
InChIKeyXFSGKDWNPPQNPL-UHFFFAOYSA-N
XLogP3.74
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole (CID 12505776) is 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole is C=CCSc1nn2cc(-c3ccccc3)nc2s1.
What is the InChIKey of 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is XFSGKDWNPPQNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c1-2-8-17-13-15-16-9-11(14-12(16)18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2.
What are the key properties of 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole?
6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 273.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 12505776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).