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

C18H11BrClN3OS — CID 118710861

IUPAC6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc(Br)cc2)nc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C18H11BrClN3OS/c19-13-5-3-12(4-6-13)17-15(10-24)23-18(21-17)25-16(22-23)9-11-1-7-14(20)8-2-11/h1-8,10H,9H2
InChIKeyDUABRCOEWMNVMX-UHFFFAOYSA-N
MW432.73 g/mol
LogP5.28
Rot. Bonds4

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

6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 118710861) has the molecular formula C18H11BrClN3OS and a molecular weight of 432.73 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID118710861
Molecular FormulaC18H11BrClN3OS
Molecular Weight432.73 g/mol
Exact Mass430.95
IUPAC Name6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc(Br)cc2)nc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C18H11BrClN3OS/c19-13-5-3-12(4-6-13)17-15(10-24)23-18(21-17)25-16(22-23)9-11-1-7-14(20)8-2-11/h1-8,10H,9H2
InChIKeyDUABRCOEWMNVMX-UHFFFAOYSA-N
XLogP5.28
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 55.28
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 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 118710861) is 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccc(Br)cc2)nc2sc(Cc3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is DUABRCOEWMNVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN3OS/c19-13-5-3-12(4-6-13)17-15(10-24)23-18(21-17)25-16(22-23)9-11-1-7-14(20)8-2-11/h1-8,10H,9H2.
What are the key properties of 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 432.73 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 118710861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).