2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C23H17ClI2N4O2S — CID 4164153

About 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 4164153) has the molecular formula C23H17ClI2N4O2S and a molecular weight of 702.74 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• PubChem CID: 4164153
• Molecular Formula: C23H17ClI2N4O2S
• Molecular Weight: 702.74 g/mol
• Exact Mass: 701.89
• IUPAC Name: 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)NN=Cc1cc(I)cc(I)c1O
• InChI: InChI=1S/C23H17ClI2N4O2S/c24-17-6-2-1-5-14(17)12-30-20-8-4-3-7-19(20)28-23(30)33-13-21(31)29-27-11-15-9-16(25)10-18(26)22(15)32/h1-11,32H,12-13H2,(H,29,31)
• InChIKey: LYMMCNBINKCENC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 79.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 4164153) is 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)NN=Cc1cc(I)cc(I)c1O.

What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The InChIKey is LYMMCNBINKCENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClI2N4O2S/c24-17-6-2-1-5-14(17)12-30-20-8-4-3-7-19(20)28-23(30)33-13-21(31)29-27-11-15-9-16(25)10-18(26)22(15)32/h1-11,32H,12-13H2,(H,29,31).

What are the key properties of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 702.74 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4164153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).