N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C29H25N5O5S — CID 3686521

About N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 3686521) has the molecular formula C29H25N5O5S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 3686521
• Molecular Formula: C29H25N5O5S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.16
• IUPAC Name: N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CC2S/C(=N\c3ccc([N+](=O)[O-])cc3)N(CCc3c[nH]c4ccccc34)C2=O)c1
• InChI: InChI=1S/C29H25N5O5S/c1-18(35)19-5-4-6-22(15-19)31-27(36)16-26-28(37)33(14-13-20-17-30-25-8-3-2-7-24(20)25)29(40-26)32-21-9-11-23(12-10-21)34(38)39/h2-12,15,17,26,30H,13-14,16H2,1H3,(H,31,36)/b32-29-
• InChIKey: SGBKPPVTXUKHRJ-OVXWJCGASA-N
• XLogP: 5.48
• TPSA: 137.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 3686521) is N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is CC(=O)c1cccc(NC(=O)CC2S/C(=N\c3ccc([N+](=O)[O-])cc3)N(CCc3c[nH]c4ccccc34)C2=O)c1.

What is the InChIKey of N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is SGBKPPVTXUKHRJ-OVXWJCGASA-N. The full InChI is InChI=1S/C29H25N5O5S/c1-18(35)19-5-4-6-22(15-19)31-27(36)16-26-28(37)33(14-13-20-17-30-25-8-3-2-7-24(20)25)29(40-26)32-21-9-11-23(12-10-21)34(38)39/h2-12,15,17,26,30H,13-14,16H2,1H3,(H,31,36)/b32-29-.

What are the key properties of N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 555.62 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 3686521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).