6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C16H17N3O3S — CID 39197871

IUPAC6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCOc1ccc(-c2nc3sc(C(C)C)nn3c2C=O)cc1OC
InChIInChI=1S/C16H17N3O3S/c1-9(2)15-18-19-11(8-20)14(17-16(19)23-15)10-5-6-12(21-3)13(7-10)22-4/h5-9H,1-4H3
InChIKeyNAJDDPZCIRWCPF-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.41
Rot. Bonds5

About 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39197871) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39197871
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCOc1ccc(-c2nc3sc(C(C)C)nn3c2C=O)cc1OC
InChIInChI=1S/C16H17N3O3S/c1-9(2)15-18-19-11(8-20)14(17-16(19)23-15)10-5-6-12(21-3)13(7-10)22-4/h5-9H,1-4H3
InChIKeyNAJDDPZCIRWCPF-UHFFFAOYSA-N
XLogP3.41
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-naphthalen-2-yl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197859
6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197939
2-(3,4-dimethoxyphenyl)-8-methylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 2758451
6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197889
2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198272
6-(2,5-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219222
6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198017
2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198142
5-methyl-6-(4-methylphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209399
3-(4-methoxyphenyl)-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841812
2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198060
[6-(3,4-dimethylphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 82219553

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39197871) is 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is COc1ccc(-c2nc3sc(C(C)C)nn3c2C=O)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is NAJDDPZCIRWCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-9(2)15-18-19-11(8-20)14(17-16(19)23-15)10-5-6-12(21-3)13(7-10)22-4/h5-9H,1-4H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 331.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39197871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).