2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C21H16N4O5S — CID 3887685

About 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 3887685) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 3887685
• Molecular Formula: C21H16N4O5S
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.08
• IUPAC Name: 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: NC(=O)Cn1cc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21
• InChI: InChI=1S/C21H16N4O5S/c22-19(26)12-23-11-14(16-6-1-2-7-17(16)23)9-18-20(27)24(21(28)31-18)10-13-4-3-5-15(8-13)25(29)30/h1-9,11H,10,12H2,(H2,22,26)
• InChIKey: SIPYPVRHFNLXFQ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 3887685) is 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is NC(=O)Cn1cc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21.

What is the InChIKey of 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is SIPYPVRHFNLXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c22-19(26)12-23-11-14(16-6-1-2-7-17(16)23)9-18-20(27)24(21(28)31-18)10-13-4-3-5-15(8-13)25(29)30/h1-9,11H,10,12H2,(H2,22,26).

What are the key properties of 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 436.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 3887685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).