2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C15H14ClN3O2S — CID 39198243

IUPAC2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCc1nc2sc(CCCOc3ccccc3Cl)nn2c1C=O
InChIInChI=1S/C15H14ClN3O2S/c1-10-12(9-20)19-15(17-10)22-14(18-19)7-4-8-21-13-6-3-2-5-11(13)16/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyIMWUKWFHKOCBSG-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.58
Rot. Bonds6

About 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198243) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198243
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCc1nc2sc(CCCOc3ccccc3Cl)nn2c1C=O
InChIInChI=1S/C15H14ClN3O2S/c1-10-12(9-20)19-15(17-10)22-14(18-19)7-4-8-21-13-6-3-2-5-11(13)16/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyIMWUKWFHKOCBSG-UHFFFAOYSA-N
XLogP3.58
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.58
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

[2-[(2-chlorophenoxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961578
2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198239
5-[3-(2-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
CID 44531878
6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313671
6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897427
[2-[3-(2-chlorophenoxy)propyl]-1,3-thiazol-4-yl]methanol
CID 82154477
2-(2-chlorophenoxy)ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721164
6-(4-ethoxyphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198036
6-[(2-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895175
6-(4-fluorophenyl)-2-[2-(4-methylphenyl)ethyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198202
4-[(2-chlorophenoxy)methyl]-5-methylthiophene-2-carbaldehyde
CID 19621675
3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 22332332

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198243) is 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is Cc1nc2sc(CCCOc3ccccc3Cl)nn2c1C=O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is IMWUKWFHKOCBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-10-12(9-20)19-15(17-10)22-14(18-19)7-4-8-21-13-6-3-2-5-11(13)16/h2-3,5-6,9H,4,7-8H2,1H3.
What are the key properties of 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 335.82 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)propyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).