5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole

C24H16ClN5S — CID 118734539

IUPAC5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(-c4nc5ccccc5[nH]4)c(-c4ccc(Cl)cc4)nc3s2)cc1
InChIInChI=1S/C24H16ClN5S/c1-14-6-8-16(9-7-14)23-29-30-21(22-26-18-4-2-3-5-19(18)27-22)20(28-24(30)31-23)15-10-12-17(25)13-11-15/h2-13H,1H3,(H,26,27)
InChIKeyKNQBBXKDAWFWNH-UHFFFAOYSA-N
MW441.95 g/mol
LogP6.63
Rot. Bonds3

About 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole

5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118734539) has the molecular formula C24H16ClN5S and a molecular weight of 441.95 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118734539
Molecular FormulaC24H16ClN5S
Molecular Weight441.95 g/mol
Exact Mass441.08
IUPAC Name5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(-c4nc5ccccc5[nH]4)c(-c4ccc(Cl)cc4)nc3s2)cc1
InChIInChI=1S/C24H16ClN5S/c1-14-6-8-16(9-7-14)23-29-30-21(22-26-18-4-2-3-5-19(18)27-22)20(28-24(30)31-23)15-10-12-17(25)13-11-15/h2-13H,1H3,(H,26,27)
InChIKeyKNQBBXKDAWFWNH-UHFFFAOYSA-N
XLogP6.63
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.95
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 118734539) is 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is Cc1ccc(-c2nn3c(-c4nc5ccccc5[nH]4)c(-c4ccc(Cl)cc4)nc3s2)cc1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is KNQBBXKDAWFWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5S/c1-14-6-8-16(9-7-14)23-29-30-21(22-26-18-4-2-3-5-19(18)27-22)20(28-24(30)31-23)15-10-12-17(25)13-11-15/h2-13H,1H3,(H,26,27).
What are the key properties of 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 441.95 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118734539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).