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

C28H26N4O6S — CID 126280265

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

2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126280265) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126280265
• Molecular Formula: C28H26N4O6S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.16
• IUPAC Name: 2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C28H26N4O6S/c1-3-30(4-2)22-14-13-19(15-25-27(34)31(28(35)39-25)21-10-6-5-7-11-21)24(17-22)38-18-26(33)29-20-9-8-12-23(16-20)32(36)37/h5-17H,3-4,18H2,1-2H3,(H,29,33)/b25-15-
• InChIKey: VMDKTXABQZTYJY-MYYYXRDXSA-N
• XLogP: 5.70
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	5.70
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-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide (CID 126280265) is 2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide is CCN(CC)c1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is VMDKTXABQZTYJY-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-3-30(4-2)22-14-13-19(15-25-27(34)31(28(35)39-25)21-10-6-5-7-11-21)24(17-22)38-18-26(33)29-20-9-8-12-23(16-20)32(36)37/h5-17H,3-4,18H2,1-2H3,(H,29,33)/b25-15-.

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

2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 546.61 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126280265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).