N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide

C24H20ClN5O6S — CID 92905454

About N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide

N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide (PubChem CID 92905454) has the molecular formula C24H20ClN5O6S and a molecular weight of 541.97 g/mol. Its IUPAC name is N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
• PubChem CID: 92905454
• Molecular Formula: C24H20ClN5O6S
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
• SMILES: O=C(N[C@H](CSCc1ccccc1)C(=O)N/N=C\c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H20ClN5O6S/c25-19-8-6-16(7-9-19)13-26-28-24(32)22(15-37-14-17-4-2-1-3-5-17)27-23(31)18-10-20(29(33)34)12-21(11-18)30(35)36/h1-13,22H,14-15H2,(H,27,31)(H,28,32)/b26-13-/t22-/m1/s1
• InChIKey: PFBORTAOZVWJQX-YICJJFKUSA-N
• XLogP: 4.34
• TPSA: 156.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?

The IUPAC name of N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide (CID 92905454) is N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide.

What is the SMILES notation for N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?

The canonical SMILES for N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide is O=C(N[C@H](CSCc1ccccc1)C(=O)N/N=C\c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?

The InChIKey is PFBORTAOZVWJQX-YICJJFKUSA-N. The full InChI is InChI=1S/C24H20ClN5O6S/c25-19-8-6-16(7-9-19)13-26-28-24(32)22(15-37-14-17-4-2-1-3-5-17)27-23(31)18-10-20(29(33)34)12-21(11-18)30(35)36/h1-13,22H,14-15H2,(H,27,31)(H,28,32)/b26-13-/t22-/m1/s1.

What are the key properties of N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?

N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 541.97 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 92905454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).