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

C18H13BrClN3S — CID 118710855

IUPAC5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2Br)cc1
InChIInChI=1S/C18H13BrClN3S/c1-11-2-6-13(7-3-11)16-17(19)23-18(21-16)24-15(22-23)10-12-4-8-14(20)9-5-12/h2-9H,10H2,1H3
InChIKeyCZEQISJLNCJKHL-UHFFFAOYSA-N
MW418.75 g/mol
LogP5.77
Rot. Bonds3

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

5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118710855) has the molecular formula C18H13BrClN3S and a molecular weight of 418.75 g/mol. Its IUPAC name is 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118710855
Molecular FormulaC18H13BrClN3S
Molecular Weight418.75 g/mol
Exact Mass416.97
IUPAC Name5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2Br)cc1
InChIInChI=1S/C18H13BrClN3S/c1-11-2-6-13(7-3-11)16-17(19)23-18(21-16)24-15(22-23)10-12-4-8-14(20)9-5-12/h2-9H,10H2,1H3
InChIKeyCZEQISJLNCJKHL-UHFFFAOYSA-N
XLogP5.77
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 118710855) is 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is Cc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2Br)cc1.
What is the InChIKey of 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is CZEQISJLNCJKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3S/c1-11-2-6-13(7-3-11)16-17(19)23-18(21-16)24-15(22-23)10-12-4-8-14(20)9-5-12/h2-9H,10H2,1H3.
What are the key properties of 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 418.75 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118710855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).