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

C24H19Cl2N5O6S — CID 4067915

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

N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide (PubChem CID 4067915) has the molecular formula C24H19Cl2N5O6S and a molecular weight of 576.42 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
• PubChem CID: 4067915
• Molecular Formula: C24H19Cl2N5O6S
• Molecular Weight: 576.42 g/mol
• Exact Mass: 575.04
• IUPAC Name: N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
• SMILES: O=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19Cl2N5O6S/c25-18-7-6-16(21(26)10-18)12-27-29-24(33)22(14-38-13-15-4-2-1-3-5-15)28-23(32)17-8-19(30(34)35)11-20(9-17)31(36)37/h1-12,22H,13-14H2,(H,28,32)(H,29,33)
• InChIKey: VNBNKYHYQKNGBJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 156.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.42
LogP ≤ 5	4.99
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-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?

The IUPAC name of N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide (CID 4067915) is N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide.

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

The canonical SMILES for N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide is O=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

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

The InChIKey is VNBNKYHYQKNGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O6S/c25-18-7-6-16(21(26)10-18)12-27-29-24(33)22(14-38-13-15-4-2-1-3-5-15)28-23(32)17-8-19(30(34)35)11-20(9-17)31(36)37/h1-12,22H,13-14H2,(H,28,32)(H,29,33).

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

N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 576.42 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4067915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).