5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide

C₁₆H₁₀ClN₃O₂S — CID 142129816

About 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide

5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide (PubChem CID 142129816) has the molecular formula C₁₆H₁₀ClN₃O₂S and a molecular weight of 343.80 g/mol. Its IUPAC name is 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide
• PubChem CID: 142129816
• Molecular Formula: C₁₆H₁₀ClN₃O₂S
• Molecular Weight: 343.80 g/mol
• Exact Mass: 343.02
• IUPAC Name: 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide
• SMILES: N#Cc1cccc(SNNC(=O)c2cc3cc(Cl)ccc3o2)c1
• InChI: InChI=1S/C16H10ClN3O2S/c17-12-4-5-14-11(7-12)8-15(22-14)16(21)19-20-23-13-3-1-2-10(6-13)9-18/h1-8,20H,(H,19,21)
• InChIKey: SIJOLKGWYAIJGA-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 78.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.80
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide?

The IUPAC name of 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide (CID 142129816) is 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide.

What is the SMILES notation for 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide?

The canonical SMILES for 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide is N#Cc1cccc(SNNC(=O)c2cc3cc(Cl)ccc3o2)c1.

What is the InChIKey of 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide?

The InChIKey is SIJOLKGWYAIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2S/c17-12-4-5-14-11(7-12)8-15(22-14)16(21)19-20-23-13-3-1-2-10(6-13)9-18/h1-8,20H,(H,19,21).

What are the key properties of 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide?

5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide has a molecular weight of 343.80 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 142129816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142129816 — identifiers, structure, computed properties (public domain)

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