(2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate

C26H22ClN5O3S2 — CID 176792165

About (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate

(2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate (PubChem CID 176792165) has the molecular formula C26H22ClN5O3S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate
• PubChem CID: 176792165
• Molecular Formula: C26H22ClN5O3S2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.09
• IUPAC Name: (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate
• SMILES: [C-]#[N+]c1ccc(S(=O)(=O)/N=C(\SCC(N)=O)N2CCC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
• InChI: InChI=1S/C26H22ClN5O3S2/c1-29-21-11-13-22(14-12-21)37(34,35)31-26(36-17-24(28)33)32-16-15-23(18-5-3-2-4-6-18)25(30-32)19-7-9-20(27)10-8-19/h2-14,23H,15-17H2,(H2,28,33)/b31-26-
• InChIKey: GDRZQQWHXLJJMZ-ZXPTYKNPSA-N
• XLogP: 5.05
• TPSA: 109.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate?

The IUPAC name of (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate (CID 176792165) is (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate.

What is the SMILES notation for (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate?

The canonical SMILES for (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate is [C-]#[N+]c1ccc(S(=O)(=O)/N=C(\SCC(N)=O)N2CCC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.

What is the InChIKey of (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate?

The InChIKey is GDRZQQWHXLJJMZ-ZXPTYKNPSA-N. The full InChI is InChI=1S/C26H22ClN5O3S2/c1-29-21-11-13-22(14-12-21)37(34,35)31-26(36-17-24(28)33)32-16-15-23(18-5-3-2-4-6-18)25(30-32)19-7-9-20(27)10-8-19/h2-14,23H,15-17H2,(H2,28,33)/b31-26-.

What are the key properties of (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate?

(2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate has a molecular weight of 552.08 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate is sourced from PubChem (CID 176792165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).