2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C21H19N3OS — CID 39198142

IUPAC2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCC(C)c1ccc(-c2nc3sc(Cc4ccccc4)nn3c2C=O)cc1
InChIInChI=1S/C21H19N3OS/c1-14(2)16-8-10-17(11-9-16)20-18(13-25)24-21(22-20)26-19(23-24)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3
InChIKeyPZGVIGIUKYLBPA-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.98
Rot. Bonds5

About 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198142) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198142
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCC(C)c1ccc(-c2nc3sc(Cc4ccccc4)nn3c2C=O)cc1
InChIInChI=1S/C21H19N3OS/c1-14(2)16-8-10-17(11-9-16)20-18(13-25)24-21(22-20)26-19(23-24)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3
InChIKeyPZGVIGIUKYLBPA-UHFFFAOYSA-N
XLogP4.98
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198142) is 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is CC(C)c1ccc(-c2nc3sc(Cc4ccccc4)nn3c2C=O)cc1.
What is the InChIKey of 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is PZGVIGIUKYLBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-14(2)16-8-10-17(11-9-16)20-18(13-25)24-21(22-20)26-19(23-24)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 361.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).