2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide

C30H30N4O6S — CID 124665356

About 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide

2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 124665356) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 124665356
• Molecular Formula: C30H30N4O6S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.19
• IUPAC Name: 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C30H30N4O6S/c1-4-32(5-2)24-13-12-22(15-27-29(36)33(30(37)41-27)18-21-9-6-8-20(3)14-21)26(17-24)40-19-28(35)31-23-10-7-11-25(16-23)34(38)39/h6-17H,4-5,18-19H2,1-3H3,(H,31,35)/b27-15+
• InChIKey: GZLPQPYMFMKVJM-JFLMPSFJSA-N
• XLogP: 6.00
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide (CID 124665356) is 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide is CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The InChIKey is GZLPQPYMFMKVJM-JFLMPSFJSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-4-32(5-2)24-13-12-22(15-27-29(36)33(30(37)41-27)18-21-9-6-8-20(3)14-21)26(17-24)40-19-28(35)31-23-10-7-11-25(16-23)34(38)39/h6-17H,4-5,18-19H2,1-3H3,(H,31,35)/b27-15+.

What are the key properties of 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 574.66 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 124665356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).