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

C18H10Cl3N3OS — CID 118710864

IUPAC2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc(Cl)cc2Cl)nc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C18H10Cl3N3OS/c19-11-3-1-10(2-4-11)7-16-23-24-15(9-25)17(22-18(24)26-16)13-6-5-12(20)8-14(13)21/h1-6,8-9H,7H2
InChIKeyHMJUWXXUKNSDGG-UHFFFAOYSA-N
MW422.72 g/mol
LogP5.82
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 118710864) has the molecular formula C18H10Cl3N3OS and a molecular weight of 422.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID118710864
Molecular FormulaC18H10Cl3N3OS
Molecular Weight422.72 g/mol
Exact Mass420.96
IUPAC Name2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc(Cl)cc2Cl)nc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C18H10Cl3N3OS/c19-11-3-1-10(2-4-11)7-16-23-24-15(9-25)17(22-18(24)26-16)13-6-5-12(20)8-14(13)21/h1-6,8-9H,7H2
InChIKeyHMJUWXXUKNSDGG-UHFFFAOYSA-N
XLogP5.82
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 118710864) is 2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccc(Cl)cc2Cl)nc2sc(Cc3ccc(Cl)cc3)nn12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is HMJUWXXUKNSDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3N3OS/c19-11-3-1-10(2-4-11)7-16-23-24-15(9-25)17(22-18(24)26-16)13-6-5-12(20)8-14(13)21/h1-6,8-9H,7H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 422.72 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-(2,4-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 118710864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).