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

C15H15N3O3S — CID 39197939

IUPAC6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCc1nn2c(C=O)c(-c3ccc(OC)c(OC)c3)nc2s1
InChIInChI=1S/C15H15N3O3S/c1-4-13-17-18-10(8-19)14(16-15(18)22-13)9-5-6-11(20-2)12(7-9)21-3/h5-8H,4H2,1-3H3
InChIKeyYIBSCTMGTYQPBJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.85
Rot. Bonds5

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

6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39197939) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39197939
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCc1nn2c(C=O)c(-c3ccc(OC)c(OC)c3)nc2s1
InChIInChI=1S/C15H15N3O3S/c1-4-13-17-18-10(8-19)14(16-15(18)22-13)9-5-6-11(20-2)12(7-9)21-3/h5-8H,4H2,1-3H3
InChIKeyYIBSCTMGTYQPBJ-UHFFFAOYSA-N
XLogP2.85
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.85
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-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197871
6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198017
6-(4-ethoxyphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198036
6-(3,4-dimethylphenyl)-2-ethyl-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209833
2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198060
6-(4-bromophenyl)-2-(2-methylpropyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198057
2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 118714321
2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198215
2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198272
2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198142
2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 122213514
2-(3,4-dimethoxyphenyl)-8-methylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 2758451

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39197939) is 6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is CCc1nn2c(C=O)c(-c3ccc(OC)c(OC)c3)nc2s1.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is YIBSCTMGTYQPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-4-13-17-18-10(8-19)14(16-15(18)22-13)9-5-6-11(20-2)12(7-9)21-3/h5-8H,4H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 317.37 g/mol, XLogP of 2.85, 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-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39197939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).