N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide

C24H17BrClN5O4S — CID 137216652

About N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 137216652) has the molecular formula C24H17BrClN5O4S and a molecular weight of 586.86 g/mol. Its IUPAC name is N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
• PubChem CID: 137216652
• Molecular Formula: C24H17BrClN5O4S
• Molecular Weight: 586.86 g/mol
• Exact Mass: 584.99
• IUPAC Name: N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
• SMILES: O=C(COc1ccc(Br)cc1C=C1S/C(=N/NC(=O)c2ccncc2)NC1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H17BrClN5O4S/c25-16-1-6-19(35-13-21(32)28-18-4-2-17(26)3-5-18)15(11-16)12-20-23(34)29-24(36-20)31-30-22(33)14-7-9-27-10-8-14/h1-12H,13H2,(H,28,32)(H,30,33)(H,29,31,34)
• InChIKey: SKEJQPYOBXKXGW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 121.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.86
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?

The IUPAC name of N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide (CID 137216652) is N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?

The canonical SMILES for N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide is O=C(COc1ccc(Br)cc1C=C1S/C(=N/NC(=O)c2ccncc2)NC1=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?

The InChIKey is SKEJQPYOBXKXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN5O4S/c25-16-1-6-19(35-13-21(32)28-18-4-2-17(26)3-5-18)15(11-16)12-20-23(34)29-24(36-20)31-30-22(33)14-7-9-27-10-8-14/h1-12H,13H2,(H,28,32)(H,30,33)(H,29,31,34).

What are the key properties of N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?

N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 586.86 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 137216652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).