5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C34H30Cl2N4O4S — CID 59305390

About 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 59305390) has the molecular formula C34H30Cl2N4O4S and a molecular weight of 661.61 g/mol. Its IUPAC name is 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 59305390
• Molecular Formula: C34H30Cl2N4O4S
• Molecular Weight: 661.61 g/mol
• Exact Mass: 660.14
• IUPAC Name: 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: CCCCOc1cccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3cccc(N4CC(=O)NS4(=O)=O)c3)cc2)c1
• InChI: InChI=1S/C34H30Cl2N4O4S/c1-2-3-16-44-29-9-4-6-25(18-29)24-12-10-23(11-13-24)17-33-37-32(30-15-14-26(35)19-31(30)36)21-39(33)27-7-5-8-28(20-27)40-22-34(41)38-45(40,42)43/h4-15,18-21H,2-3,16-17,22H2,1H3,(H,38,41)
• InChIKey: JAGVQTFVZQMVBR-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 59305390) is 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCCCOc1cccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3cccc(N4CC(=O)NS4(=O)=O)c3)cc2)c1.

What is the InChIKey of 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is JAGVQTFVZQMVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O4S/c1-2-3-16-44-29-9-4-6-25(18-29)24-12-10-23(11-13-24)17-33-37-32(30-15-14-26(35)19-31(30)36)21-39(33)27-7-5-8-28(20-27)40-22-34(41)38-45(40,42)43/h4-15,18-21H,2-3,16-17,22H2,1H3,(H,38,41).

What are the key properties of 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 661.61 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[[4-(3-butoxyphenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 59305390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).