6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C14H11N3OS2 — CID 155552838

IUPAC6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESC=CCSc1nn2c(C=O)c(-c3ccccc3)nc2s1
InChIInChI=1S/C14H11N3OS2/c1-2-8-19-14-16-17-11(9-18)12(15-13(17)20-14)10-6-4-3-5-7-10/h2-7,9H,1,8H2
InChIKeyZICYTYKTNALMKV-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.55
Rot. Bonds5

About 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 155552838) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID155552838
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESC=CCSc1nn2c(C=O)c(-c3ccccc3)nc2s1
InChIInChI=1S/C14H11N3OS2/c1-2-8-19-14-16-17-11(9-18)12(15-13(17)20-14)10-6-4-3-5-7-10/h2-7,9H,1,8H2
InChIKeyZICYTYKTNALMKV-UHFFFAOYSA-N
XLogP3.55
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-5-carbaldehyde?
The IUPAC name of 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 155552838) is 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is C=CCSc1nn2c(C=O)c(-c3ccccc3)nc2s1.
What is the InChIKey of 6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is ZICYTYKTNALMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS2/c1-2-8-19-14-16-17-11(9-18)12(15-13(17)20-14)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-5-carbaldehyde?
6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 301.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-5-carbaldehyde is sourced from PubChem (CID 155552838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).