6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole

C16H18ClN3S — CID 19209453

IUPAC6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCCc1nn2cc(-c3ccccc3Cl)nc2s1
InChIInChI=1S/C16H18ClN3S/c1-2-3-4-5-10-15-19-20-11-14(18-16(20)21-15)12-8-6-7-9-13(12)17/h6-9,11H,2-5,10H2,1H3
InChIKeyQYXUVSUHHKXRFU-UHFFFAOYSA-N
MW319.86 g/mol
LogP5.23
Rot. Bonds6

About 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole

6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 19209453) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID19209453
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCCc1nn2cc(-c3ccccc3Cl)nc2s1
InChIInChI=1S/C16H18ClN3S/c1-2-3-4-5-10-15-19-20-11-14(18-16(20)21-15)12-8-6-7-9-13(12)17/h6-9,11H,2-5,10H2,1H3
InChIKeyQYXUVSUHHKXRFU-UHFFFAOYSA-N
XLogP5.23
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole (CID 19209453) is 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole is CCCCCCc1nn2cc(-c3ccccc3Cl)nc2s1.
What is the InChIKey of 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is QYXUVSUHHKXRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-2-3-4-5-10-15-19-20-11-14(18-16(20)21-15)12-8-6-7-9-13(12)17/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole?
6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 319.86 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 19209453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).