N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H17ClN4O9S — CID 126275752

About N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126275752) has the molecular formula C25H17ClN4O9S and a molecular weight of 584.95 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126275752
• Molecular Formula: C25H17ClN4O9S
• Molecular Weight: 584.95 g/mol
• Exact Mass: 584.04
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C2=O)cc1Cl
• InChI: InChI=1S/C25H17ClN4O9S/c1-38-20-7-5-15(11-18(20)26)27-23(31)13-28-24(32)22(40-25(28)33)10-14-3-2-4-17(9-14)39-21-8-6-16(29(34)35)12-19(21)30(36)37/h2-12H,13H2,1H3,(H,27,31)/b22-10+
• InChIKey: CVZQMWINDHDSPI-LSHDLFTRSA-N
• XLogP: 5.63
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.95
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126275752) is N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C2=O)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is CVZQMWINDHDSPI-LSHDLFTRSA-N. The full InChI is InChI=1S/C25H17ClN4O9S/c1-38-20-7-5-15(11-18(20)26)27-23(31)13-28-24(32)22(40-25(28)33)10-14-3-2-4-17(9-14)39-21-8-6-16(29(34)35)12-19(21)30(36)37/h2-12H,13H2,1H3,(H,27,31)/b22-10+.

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 584.95 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126275752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).