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

C35H32Cl2N6O3S — CID 91593681

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

5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91593681) has the molecular formula C35H32Cl2N6O3S and a molecular weight of 687.65 g/mol. Its IUPAC name is 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

• Compound Name: 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 91593681
• Molecular Formula: C35H32Cl2N6O3S
• Molecular Weight: 687.65 g/mol
• Exact Mass: 686.16
• IUPAC Name: 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• SMILES: CN1CCN(c2ccc(-c3ccc(Cc4nc(-c5ccc(Cl)cc5Cl)cn4-c4ccc(N5C=C(O)NS5(=O)=O)cc4)cc3)cc2)CC1
• InChI: InChI=1S/C35H32Cl2N6O3S/c1-40-16-18-41(19-17-40)28-9-6-26(7-10-28)25-4-2-24(3-5-25)20-34-38-33(31-15-8-27(36)21-32(31)37)22-42(34)29-11-13-30(14-12-29)43-23-35(44)39-47(43,45)46/h2-15,21-23,39,44H,16-20H2,1H3
• InChIKey: CVSBNZKKOAGBMW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91593681) is 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

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

The canonical SMILES for 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CN1CCN(c2ccc(-c3ccc(Cc4nc(-c5ccc(Cl)cc5Cl)cn4-c4ccc(N5C=C(O)NS5(=O)=O)cc4)cc3)cc2)CC1.

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

The InChIKey is CVSBNZKKOAGBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N6O3S/c1-40-16-18-41(19-17-40)28-9-6-26(7-10-28)25-4-2-24(3-5-25)20-34-38-33(31-15-8-27(36)21-32(31)37)22-42(34)29-11-13-30(14-12-29)43-23-35(44)39-47(43,45)46/h2-15,21-23,39,44H,16-20H2,1H3.

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

5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 687.65 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91593681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).