2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C21H19N3OS — CID 39198060

IUPAC2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCC(C)Cc1nn2c(C=O)c(-c3ccc(-c4ccccc4)cc3)nc2s1
InChIInChI=1S/C21H19N3OS/c1-14(2)12-19-23-24-18(13-25)20(22-21(24)26-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3
InChIKeyGGQYHKRFIROGMN-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.14
Rot. Bonds5

About 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198060) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198060
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCC(C)Cc1nn2c(C=O)c(-c3ccc(-c4ccccc4)cc3)nc2s1
InChIInChI=1S/C21H19N3OS/c1-14(2)12-19-23-24-18(13-25)20(22-21(24)26-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3
InChIKeyGGQYHKRFIROGMN-UHFFFAOYSA-N
XLogP5.14
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.14
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-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198060) is 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is CC(C)Cc1nn2c(C=O)c(-c3ccc(-c4ccccc4)cc3)nc2s1.
What is the InChIKey of 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is GGQYHKRFIROGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-14(2)12-19-23-24-18(13-25)20(22-21(24)26-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 361.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).