N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

C21H16ClN5O5S — CID 55340730

About N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 55340730) has the molecular formula C21H16ClN5O5S and a molecular weight of 485.91 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• PubChem CID: 55340730
• Molecular Formula: C21H16ClN5O5S
• Molecular Weight: 485.91 g/mol
• Exact Mass: 485.06
• IUPAC Name: N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• SMILES: Cc1cccc2nc(C(=O)NCCN3C(=O)S/C(=C/c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cn12
• InChI: InChI=1S/C21H16ClN5O5S/c1-12-3-2-4-18-24-15(11-26(12)18)19(28)23-7-8-25-20(29)17(33-21(25)30)10-13-5-6-14(22)16(9-13)27(31)32/h2-6,9-11H,7-8H2,1H3,(H,23,28)/b17-10+
• InChIKey: GUVCLUJWZCLFQT-LICLKQGHSA-N
• XLogP: 3.67
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.91
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?

The IUPAC name of N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 55340730) is N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is Cc1cccc2nc(C(=O)NCCN3C(=O)S/C(=C/c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cn12.

What is the InChIKey of N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?

The InChIKey is GUVCLUJWZCLFQT-LICLKQGHSA-N. The full InChI is InChI=1S/C21H16ClN5O5S/c1-12-3-2-4-18-24-15(11-26(12)18)19(28)23-7-8-25-20(29)17(33-21(25)30)10-13-5-6-14(22)16(9-13)27(31)32/h2-6,9-11H,7-8H2,1H3,(H,23,28)/b17-10+.

What are the key properties of N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?

N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 485.91 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 55340730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).