2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C20H17N3O2S — CID 39198239

IUPAC2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nc2sc(CCCOc3ccccc3)nn12
InChIInChI=1S/C20H17N3O2S/c24-14-17-19(15-8-3-1-4-9-15)21-20-23(17)22-18(26-20)12-7-13-25-16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2
InChIKeyGTZPIUJXBMYHQX-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.28
Rot. Bonds7

About 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198239) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198239
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nc2sc(CCCOc3ccccc3)nn12
InChIInChI=1S/C20H17N3O2S/c24-14-17-19(15-8-3-1-4-9-15)21-20-23(17)22-18(26-20)12-7-13-25-16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2
InChIKeyGTZPIUJXBMYHQX-UHFFFAOYSA-N
XLogP4.28
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198036
2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198060
2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 118714321
2-methyl-6-(4-propoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197835
2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198142
2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198243
6-(4-fluorophenyl)-2-[2-(4-methylphenyl)ethyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198202
2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198215
6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198017
6-(4-bromophenyl)-2-(2-methylpropyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198057
6-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198165
2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198272

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198239) is 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccccc2)nc2sc(CCCOc3ccccc3)nn12.
What is the InChIKey of 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is GTZPIUJXBMYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-14-17-19(15-8-3-1-4-9-15)21-20-23(17)22-18(26-20)12-7-13-25-16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2.
What are the key properties of 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 363.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).