N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide

C27H18ClN5O4S — CID 3132366

About N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 3132366) has the molecular formula C27H18ClN5O4S and a molecular weight of 543.99 g/mol. Its IUPAC name is N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide
• PubChem CID: 3132366
• Molecular Formula: C27H18ClN5O4S
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.08
• IUPAC Name: N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide
• SMILES: N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H18ClN5O4S/c28-20-11-9-17(10-12-20)22-14-24(18-5-2-1-3-6-18)30-27(23(22)15-29)38-16-25(34)31-32-26(35)19-7-4-8-21(13-19)33(36)37/h1-14H,16H2,(H,31,34)(H,32,35)
• InChIKey: UFKLNZFOAHOBCL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 138.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide?

The IUPAC name of N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 3132366) is N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

What is the SMILES notation for N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide?

The canonical SMILES for N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide?

The InChIKey is UFKLNZFOAHOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5O4S/c28-20-11-9-17(10-12-20)22-14-24(18-5-2-1-3-6-18)30-27(23(22)15-29)38-16-25(34)31-32-26(35)19-7-4-8-21(13-19)33(36)37/h1-14H,16H2,(H,31,34)(H,32,35).

What are the key properties of N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide?

N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 543.99 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 3132366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).