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

C16H17Cl2N3S — CID 19209455

IUPAC6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCCc1nn2cc(-c3ccc(Cl)c(Cl)c3)nc2s1
InChIInChI=1S/C16H17Cl2N3S/c1-2-3-4-5-6-15-20-21-10-14(19-16(21)22-15)11-7-8-12(17)13(18)9-11/h7-10H,2-6H2,1H3
InChIKeyRYQVGBZPHVMTGM-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.89
Rot. Bonds6

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

6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 19209455) has the molecular formula C16H17Cl2N3S and a molecular weight of 354.31 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID19209455
Molecular FormulaC16H17Cl2N3S
Molecular Weight354.31 g/mol
Exact Mass353.05
IUPAC Name6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCCc1nn2cc(-c3ccc(Cl)c(Cl)c3)nc2s1
InChIInChI=1S/C16H17Cl2N3S/c1-2-3-4-5-6-15-20-21-10-14(19-16(21)22-15)11-7-8-12(17)13(18)9-11/h7-10H,2-6H2,1H3
InChIKeyRYQVGBZPHVMTGM-UHFFFAOYSA-N
XLogP5.89
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.89
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-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole (CID 19209455) is 6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole is CCCCCCc1nn2cc(-c3ccc(Cl)c(Cl)c3)nc2s1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is RYQVGBZPHVMTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3S/c1-2-3-4-5-6-15-20-21-10-14(19-16(21)22-15)11-7-8-12(17)13(18)9-11/h7-10H,2-6H2,1H3.
What are the key properties of 6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole?
6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 354.31 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 19209455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).