N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C22H19Br2ClN4O2S — CID 126245372

About N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126245372) has the molecular formula C22H19Br2ClN4O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 126245372
• Molecular Formula: C22H19Br2ClN4O2S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 595.93
• IUPAC Name: N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N/N=C\c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)n1
• InChI: InChI=1S/C22H19Br2ClN4O2S/c1-13-7-14(2)28-22(27-13)32-12-20(30)29-26-10-15-8-17(23)21(18(24)9-15)31-11-16-5-3-4-6-19(16)25/h3-10H,11-12H2,1-2H3,(H,29,30)/b26-10-
• InChIKey: CIRKNVUIFLJRCE-KALUYTGESA-N
• XLogP: 6.09
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126245372) is N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)N/N=C\c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)n1.

What is the InChIKey of N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The InChIKey is CIRKNVUIFLJRCE-KALUYTGESA-N. The full InChI is InChI=1S/C22H19Br2ClN4O2S/c1-13-7-14(2)28-22(27-13)32-12-20(30)29-26-10-15-8-17(23)21(18(24)9-15)31-11-16-5-3-4-6-19(16)25/h3-10H,11-12H2,1-2H3,(H,29,30)/b26-10-.

What are the key properties of N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 598.75 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126245372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).