5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole

C23H24Cl2N4S — CID 145465894

About 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole

5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 145465894) has the molecular formula C23H24Cl2N4S and a molecular weight of 459.45 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole
• PubChem CID: 145465894
• Molecular Formula: C23H24Cl2N4S
• Molecular Weight: 459.45 g/mol
• Exact Mass: 458.11
• IUPAC Name: 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole
• SMILES: Cc1c(C2NN=C(C(C)(C)C)S2)nc(C2=CC=CCC=C2Cl)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C23H24Cl2N4S/c1-14-19(21-27-28-22(30-21)23(2,3)4)26-20(17-8-6-5-7-9-18(17)25)29(14)16-12-10-15(24)11-13-16/h5-6,8-13,21,27H,7H2,1-4H3
• InChIKey: FBLUZPNMNVATTG-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole?

The IUPAC name of 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole (CID 145465894) is 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole.

What is the SMILES notation for 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole?

The canonical SMILES for 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole is Cc1c(C2NN=C(C(C)(C)C)S2)nc(C2=CC=CCC=C2Cl)n1-c1ccc(Cl)cc1.

What is the InChIKey of 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole?

The InChIKey is FBLUZPNMNVATTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4S/c1-14-19(21-27-28-22(30-21)23(2,3)4)26-20(17-8-6-5-7-9-18(17)25)29(14)16-12-10-15(24)11-13-16/h5-6,8-13,21,27H,7H2,1-4H3.

What are the key properties of 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole?

5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 459.45 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-1-(4-chlorophenyl)-5-methylimidazol-4-yl]-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 145465894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).