2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide

C25H19ClN6O3S — CID 172640662

About 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide

2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide (PubChem CID 172640662) has the molecular formula C25H19ClN6O3S and a molecular weight of 518.99 g/mol. Its IUPAC name is 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
• PubChem CID: 172640662
• Molecular Formula: C25H19ClN6O3S
• Molecular Weight: 518.99 g/mol
• Exact Mass: 518.09
• IUPAC Name: 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
• SMILES: C/C(=N/O)c1ccc(NC(=O)CSc2nnc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)o2)cc1
• InChI: InChI=1S/C25H19ClN6O3S/c1-14(32-34)15-6-9-19(10-7-15)27-22(33)13-36-25-31-30-24(35-25)17-4-2-16(3-5-17)23-28-20-11-8-18(26)12-21(20)29-23/h2-12,34H,13H2,1H3,(H,27,33)(H,28,29)/b32-14-
• InChIKey: YKRVFVSUSWPTLP-LPEPFOFCSA-N
• XLogP: 5.86
• TPSA: 129.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.99
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide?

The IUPAC name of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide (CID 172640662) is 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide.

What is the SMILES notation for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide?

The canonical SMILES for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide is C/C(=N/O)c1ccc(NC(=O)CSc2nnc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)o2)cc1.

What is the InChIKey of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide?

The InChIKey is YKRVFVSUSWPTLP-LPEPFOFCSA-N. The full InChI is InChI=1S/C25H19ClN6O3S/c1-14(32-34)15-6-9-19(10-7-15)27-22(33)13-36-25-31-30-24(35-25)17-4-2-16(3-5-17)23-28-20-11-8-18(26)12-21(20)29-23/h2-12,34H,13H2,1H3,(H,27,33)(H,28,29)/b32-14-.

What are the key properties of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide?

2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide has a molecular weight of 518.99 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 172640662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).