2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C16H17N3O2S — CID 39198272

IUPAC2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCOc1cccc(-c2nc3sc(C(C)(C)C)nn3c2C=O)c1
InChIInChI=1S/C16H17N3O2S/c1-16(2,3)14-18-19-12(9-20)13(17-15(19)22-14)10-6-5-7-11(8-10)21-4/h5-9H,1-4H3
InChIKeyBOOQBSWUXSSKQK-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.58
Rot. Bonds3

About 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198272) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198272
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCOc1cccc(-c2nc3sc(C(C)(C)C)nn3c2C=O)c1
InChIInChI=1S/C16H17N3O2S/c1-16(2,3)14-18-19-12(9-20)13(17-15(19)22-14)10-6-5-7-11(8-10)21-4/h5-9H,1-4H3
InChIKeyBOOQBSWUXSSKQK-UHFFFAOYSA-N
XLogP3.58
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961529
3-(3,4-dimethylphenyl)-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198689
5-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 82342872
6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197871
6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198698
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198239
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961266
(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196050
3-(3-methoxyphenyl)-1-methylpyrrole-2-carbaldehyde
CID 125456181
2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid
CID 82360578

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198272) is 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is COc1cccc(-c2nc3sc(C(C)(C)C)nn3c2C=O)c1.
What is the InChIKey of 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is BOOQBSWUXSSKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-16(2,3)14-18-19-12(9-20)13(17-15(19)22-14)10-6-5-7-11(8-10)21-4/h5-9H,1-4H3.
What are the key properties of 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 315.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).