4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide

C27H19F3N6O4S — CID 126373267

About 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide

4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide (PubChem CID 126373267) has the molecular formula C27H19F3N6O4S and a molecular weight of 580.55 g/mol. Its IUPAC name is 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide
• PubChem CID: 126373267
• Molecular Formula: C27H19F3N6O4S
• Molecular Weight: 580.55 g/mol
• Exact Mass: 580.11
• IUPAC Name: 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide
• SMILES: CC(=O)Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H19F3N6O4S/c1-16(37)32-20-9-7-18(8-10-20)25(38)35-31-15-19-13-21(36(39)40)11-12-23(19)41-26-33-22(17-5-3-2-4-6-17)14-24(34-26)27(28,29)30/h2-15H,1H3,(H,32,37)(H,35,38)/b31-15+
• InChIKey: FKOYRDQNJIEHGR-IBBHUPRXSA-N
• XLogP: 5.94
• TPSA: 139.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	5.94
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 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide?

The IUPAC name of 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide (CID 126373267) is 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide?

The canonical SMILES for 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide is CC(=O)Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1.

What is the InChIKey of 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide?

The InChIKey is FKOYRDQNJIEHGR-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H19F3N6O4S/c1-16(37)32-20-9-7-18(8-10-20)25(38)35-31-15-19-13-21(36(39)40)11-12-23(19)41-26-33-22(17-5-3-2-4-6-17)14-24(34-26)27(28,29)30/h2-15H,1H3,(H,32,37)(H,35,38)/b31-15+.

What are the key properties of 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide?

4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide has a molecular weight of 580.55 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126373267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).