2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide

C29H26Cl2N6O2S — CID 142631670

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide (PubChem CID 142631670) has the molecular formula C29H26Cl2N6O2S and a molecular weight of 593.54 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide
• PubChem CID: 142631670
• Molecular Formula: C29H26Cl2N6O2S
• Molecular Weight: 593.54 g/mol
• Exact Mass: 592.12
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide
• SMILES: N#Cc1ccc(Cn2cncc2CC(=O)NCCN(Cc2cccc(Cl)c2Cl)C(=S)Nc2ccc(O)cc2)cc1
• InChI: InChI=1S/C29H26Cl2N6O2S/c30-26-3-1-2-22(28(26)31)18-36(29(40)35-23-8-10-25(38)11-9-23)13-12-34-27(39)14-24-16-33-19-37(24)17-21-6-4-20(15-32)5-7-21/h1-11,16,19,38H,12-14,17-18H2,(H,34,39)(H,35,40)
• InChIKey: PSSVRYALYUTKDG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 106.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide (CID 142631670) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide is N#Cc1ccc(Cn2cncc2CC(=O)NCCN(Cc2cccc(Cl)c2Cl)C(=S)Nc2ccc(O)cc2)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide?

The InChIKey is PSSVRYALYUTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O2S/c30-26-3-1-2-22(28(26)31)18-36(29(40)35-23-8-10-25(38)11-9-23)13-12-34-27(39)14-24-16-33-19-37(24)17-21-6-4-20(15-32)5-7-21/h1-11,16,19,38H,12-14,17-18H2,(H,34,39)(H,35,40).

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide has a molecular weight of 593.54 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]ethyl]acetamide is sourced from PubChem (CID 142631670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).