2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C20H16N4O5S — CID 3820435

About 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 3820435) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 3820435
• Molecular Formula: C20H16N4O5S
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.08
• IUPAC Name: 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: COc1cccc(N2C(=O)C(Cc3cccc([N+](=O)[O-])c3)SC2=C(C#N)C(N)=O)c1
• InChI: InChI=1S/C20H16N4O5S/c1-29-15-7-3-5-13(10-15)23-19(26)17(30-20(23)16(11-21)18(22)25)9-12-4-2-6-14(8-12)24(27)28/h2-8,10,17H,9H2,1H3,(H2,22,25)
• InChIKey: SXDWRIXLBRUPNV-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 139.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 3820435) is 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is COc1cccc(N2C(=O)C(Cc3cccc([N+](=O)[O-])c3)SC2=C(C#N)C(N)=O)c1.

What is the InChIKey of 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is SXDWRIXLBRUPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-29-15-7-3-5-13(10-15)23-19(26)17(30-20(23)16(11-21)18(22)25)9-12-4-2-6-14(8-12)24(27)28/h2-8,10,17H,9H2,1H3,(H2,22,25).

What are the key properties of 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 424.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 3820435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).