2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate

C20H21Cl2N7O3S2 — CID 143197194

About 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate (PubChem CID 143197194) has the molecular formula C20H21Cl2N7O3S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate.

Molecular Properties

• Compound Name: 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate
• PubChem CID: 143197194
• Molecular Formula: C20H21Cl2N7O3S2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.05
• IUPAC Name: 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate
• SMILES: [H]/N=C(C(/N)=N\C(N)=NC(=O)OCCSSCCNC(=O)c1cccnc1)\c1cccc(Cl)c1Cl
• InChI: InChI=1S/C20H21Cl2N7O3S2/c21-14-5-1-4-13(15(14)22)16(23)17(24)28-19(25)29-20(31)32-8-10-34-33-9-7-27-18(30)12-3-2-6-26-11-12/h1-6,11,23H,7-10H2,(H,27,30)(H4,24,25,28,29,31)/b23-16+
• InChIKey: ARVJHRGERQTEKA-XQNSMLJCSA-N
• XLogP: 3.38
• TPSA: 168.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate?

The IUPAC name of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate (CID 143197194) is 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate.

What is the SMILES notation for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate?

The canonical SMILES for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate is [H]/N=C(C(/N)=N\C(N)=NC(=O)OCCSSCCNC(=O)c1cccnc1)\c1cccc(Cl)c1Cl.

What is the InChIKey of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate?

The InChIKey is ARVJHRGERQTEKA-XQNSMLJCSA-N. The full InChI is InChI=1S/C20H21Cl2N7O3S2/c21-14-5-1-4-13(15(14)22)16(23)17(24)28-19(25)29-20(31)32-8-10-34-33-9-7-27-18(30)12-3-2-6-26-11-12/h1-6,11,23H,7-10H2,(H,27,30)(H4,24,25,28,29,31)/b23-16+.

What are the key properties of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate?

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate has a molecular weight of 542.47 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate is sourced from PubChem (CID 143197194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).