[[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate

C35H32N2O5S — CID 123494002

About [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate

[[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate (PubChem CID 123494002) has the molecular formula C35H32N2O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate.

Molecular Properties

• Compound Name: [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
• PubChem CID: 123494002
• Molecular Formula: C35H32N2O5S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.20
• IUPAC Name: [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
• SMILES: CC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1cc(C)ccc1C
• InChI: InChI=1S/C35H32N2O5S/c1-23-4-5-24(2)32(22-23)33(36-42-25(3)38)35(40)28-10-16-31(17-11-28)43-30-14-8-27(9-15-30)34(39)26-6-12-29(13-7-26)37-18-20-41-21-19-37/h4-17,22H,18-21H2,1-3H3
• InChIKey: VCDUKNGAVRSSFW-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 85.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The IUPAC name of [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate (CID 123494002) is [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate.

What is the SMILES notation for [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The canonical SMILES for [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate is CC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1cc(C)ccc1C.

What is the InChIKey of [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?

The InChIKey is VCDUKNGAVRSSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5S/c1-23-4-5-24(2)32(22-23)33(36-42-25(3)38)35(40)28-10-16-31(17-11-28)43-30-14-8-27(9-15-30)34(39)26-6-12-29(13-7-26)37-18-20-41-21-19-37/h4-17,22H,18-21H2,1-3H3.

What are the key properties of [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?

[[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate has a molecular weight of 592.72 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 123494002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).