N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide

C26H22N4O4S — CID 55630381

About N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide

N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 55630381) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 55630381
• Molecular Formula: C26H22N4O4S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.14
• IUPAC Name: N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(NC(=O)c4cccnc4)c3)C2=O)cc1
• InChI: InChI=1S/C26H22N4O4S/c1-17-7-9-18(10-8-17)14-22-25(33)30(26(34)35-22)13-12-28-23(31)19-4-2-6-21(15-19)29-24(32)20-5-3-11-27-16-20/h2-11,14-16H,12-13H2,1H3,(H,28,31)(H,29,32)/b22-14-
• InChIKey: KNWXECFNCOEPJX-HMAPJEAMSA-N
• XLogP: 4.11
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide (CID 55630381) is N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide is Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(NC(=O)c4cccnc4)c3)C2=O)cc1.

What is the InChIKey of N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide?

The InChIKey is KNWXECFNCOEPJX-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-17-7-9-18(10-8-17)14-22-25(33)30(26(34)35-22)13-12-28-23(31)19-4-2-6-21(15-19)29-24(32)20-5-3-11-27-16-20/h2-11,14-16H,12-13H2,1H3,(H,28,31)(H,29,32)/b22-14-.

What are the key properties of N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide?

N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 55630381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).