2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

C33H35N5O7S — CID 126335048

About 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126335048) has the molecular formula C33H35N5O7S and a molecular weight of 645.74 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126335048
• Molecular Formula: C33H35N5O7S
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.23
• IUPAC Name: 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C33H35N5O7S/c1-5-36(6-2)26-15-12-23(28(18-26)45-20-31(40)35-25-8-7-9-27(17-25)38(43)44)16-29-32(41)37(33(42)46-29)19-30(39)34-24-13-10-22(11-14-24)21(3)4/h7-18,21H,5-6,19-20H2,1-4H3,(H,34,39)(H,35,40)/b29-16+
• InChIKey: ACTWOROJBLJJOO-MUFRIFMGSA-N
• XLogP: 6.26
• TPSA: 151.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 126335048) is 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is ACTWOROJBLJJOO-MUFRIFMGSA-N. The full InChI is InChI=1S/C33H35N5O7S/c1-5-36(6-2)26-15-12-23(28(18-26)45-20-31(40)35-25-8-7-9-27(17-25)38(43)44)16-29-32(41)37(33(42)46-29)19-30(39)34-24-13-10-22(11-14-24)21(3)4/h7-18,21H,5-6,19-20H2,1-4H3,(H,34,39)(H,35,40)/b29-16+.

What are the key properties of 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 645.74 g/mol, XLogP of 6.26, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126335048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).