5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C34H31Cl2N5O3S — CID 91161885

About 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91161885) has the molecular formula C34H31Cl2N5O3S and a molecular weight of 660.63 g/mol. Its IUPAC name is 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

• Compound Name: 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 91161885
• Molecular Formula: C34H31Cl2N5O3S
• Molecular Weight: 660.63 g/mol
• Exact Mass: 659.15
• IUPAC Name: 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• SMILES: CC(C)Cc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(N4C=C(O)NS4(=O)=O)cc3)cc2)cc1N
• InChI: InChI=1S/C34H31Cl2N5O3S/c1-21(2)15-25-8-7-24(17-31(25)37)23-5-3-22(4-6-23)16-33-38-32(29-14-9-26(35)18-30(29)36)19-40(33)27-10-12-28(13-11-27)41-20-34(42)39-45(41,43)44/h3-14,17-21,39,42H,15-16,37H2,1-2H3
• InChIKey: SWBZYSULDYBNFF-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The IUPAC name of 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91161885) is 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

What is the SMILES notation for 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The canonical SMILES for 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CC(C)Cc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(N4C=C(O)NS4(=O)=O)cc3)cc2)cc1N.

What is the InChIKey of 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The InChIKey is SWBZYSULDYBNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5O3S/c1-21(2)15-25-8-7-24(17-31(25)37)23-5-3-22(4-6-23)16-33-38-32(29-14-9-26(35)18-30(29)36)19-40(33)27-10-12-28(13-11-27)41-20-34(42)39-45(41,43)44/h3-14,17-21,39,42H,15-16,37H2,1-2H3.

What are the key properties of 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 660.63 g/mol, XLogP of 7.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[[4-[3-amino-4-(2-methylpropyl)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91161885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).