2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole

C24H18FN3OS2 — CID 71596555

IUPAC2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2c(-c3ccc(SC)cc3)nc3sc(-c4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C24H18FN3OS2/c1-29-19-11-5-16(6-12-19)22-21(15-7-13-20(30-2)14-8-15)26-24-28(22)27-23(31-24)17-3-9-18(25)10-4-17/h3-14H,1-2H3
InChIKeyHDALJRFZNBLHBA-UHFFFAOYSA-N
MW447.56 g/mol
LogP6.66
Rot. Bonds5

About 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 71596555) has the molecular formula C24H18FN3OS2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID71596555
Molecular FormulaC24H18FN3OS2
Molecular Weight447.56 g/mol
Exact Mass447.09
IUPAC Name2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2c(-c3ccc(SC)cc3)nc3sc(-c4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C24H18FN3OS2/c1-29-19-11-5-16(6-12-19)22-21(15-7-13-20(30-2)14-8-15)26-24-28(22)27-23(31-24)17-3-9-18(25)10-4-17/h3-14H,1-2H3
InChIKeyHDALJRFZNBLHBA-UHFFFAOYSA-N
XLogP6.66
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 71596555) is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(-c2c(-c3ccc(SC)cc3)nc3sc(-c4ccc(F)cc4)nn23)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is HDALJRFZNBLHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3OS2/c1-29-19-11-5-16(6-12-19)22-21(15-7-13-20(30-2)14-8-15)26-24-28(22)27-23(31-24)17-3-9-18(25)10-4-17/h3-14H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 447.56 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 71596555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).