[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate

C23H17N3O7S — CID 134371027

About [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate

[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate (PubChem CID 134371027) has the molecular formula C23H17N3O7S and a molecular weight of 479.47 g/mol. Its IUPAC name is [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
• PubChem CID: 134371027
• Molecular Formula: C23H17N3O7S
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.08
• IUPAC Name: [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
• SMILES: CC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C23H17N3O7S/c1-14-13-18(26(31)32)7-12-21(14)22(24-33-15(2)27)23(28)16-3-8-19(9-4-16)34-20-10-5-17(6-11-20)25(29)30/h3-13H,1-2H3/b24-22+
• InChIKey: NVNZFGRFVDMAFQ-ZNTNEXAZSA-N
• XLogP: 5.11
• TPSA: 142.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The IUPAC name of [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate (CID 134371027) is [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The canonical SMILES for [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1C.

What is the InChIKey of [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The InChIKey is NVNZFGRFVDMAFQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C23H17N3O7S/c1-14-13-18(26(31)32)7-12-21(14)22(24-33-15(2)27)23(28)16-3-8-19(9-4-16)34-20-10-5-17(6-11-20)25(29)30/h3-13H,1-2H3/b24-22+.

What are the key properties of [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate?

[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate has a molecular weight of 479.47 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 134371027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).