methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate

C27H23N3O2S — CID 174346663

About methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate

methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate (PubChem CID 174346663) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate
• PubChem CID: 174346663
• Molecular Formula: C27H23N3O2S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.15
• IUPAC Name: methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccc(N2C=C(c3ccc(C#N)cc3)N(c3ccccc3)C2C=S)cc1
• InChI: InChI=1S/C27H23N3O2S/c1-32-27(31)16-11-20-9-14-23(15-10-20)29-18-25(22-12-7-21(17-28)8-13-22)30(26(29)19-33)24-5-3-2-4-6-24/h2-10,12-15,18-19,26H,11,16H2,1H3
• InChIKey: XSQWGGMVHMFOGV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 56.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate?

The IUPAC name of methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate (CID 174346663) is methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate?

The canonical SMILES for methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate is COC(=O)CCc1ccc(N2C=C(c3ccc(C#N)cc3)N(c3ccccc3)C2C=S)cc1.

What is the InChIKey of methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate?

The InChIKey is XSQWGGMVHMFOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-32-27(31)16-11-20-9-14-23(15-10-20)29-18-25(22-12-7-21(17-28)8-13-22)30(26(29)19-33)24-5-3-2-4-6-24/h2-10,12-15,18-19,26H,11,16H2,1H3.

What are the key properties of methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate?

methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate has a molecular weight of 453.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-(4-cyanophenyl)-2-methanethioyl-3-phenyl-2H-imidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 174346663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).