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

C19H14ClN3O2S — CID 118710862

IUPAC2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCOc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2C=O)cc1
InChIInChI=1S/C19H14ClN3O2S/c1-25-15-8-4-13(5-9-15)18-16(11-24)23-19(21-18)26-17(22-23)10-12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3
InChIKeyVMQNZQXQPJUJPQ-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.52
Rot. Bonds5

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

2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 118710862) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID118710862
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCOc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2C=O)cc1
InChIInChI=1S/C19H14ClN3O2S/c1-25-15-8-4-13(5-9-15)18-16(11-24)23-19(21-18)26-17(22-23)10-12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3
InChIKeyVMQNZQXQPJUJPQ-UHFFFAOYSA-N
XLogP4.52
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 118710862) is 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is COc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2C=O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is VMQNZQXQPJUJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-25-15-8-4-13(5-9-15)18-16(11-24)23-19(21-18)26-17(22-23)10-12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 383.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 118710862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).