N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide

C26H23N5O5S — CID 135844812

About N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide

N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 135844812) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
• PubChem CID: 135844812
• Molecular Formula: C26H23N5O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
• SMILES: COc1cc(/C=C2\S/C(=N\NC(=O)c3ccncc3)NC2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H23N5O5S/c1-16-5-3-4-6-19(16)28-23(32)15-36-20-8-7-17(13-21(20)35-2)14-22-25(34)29-26(37-22)31-30-24(33)18-9-11-27-12-10-18/h3-14H,15H2,1-2H3,(H,28,32)(H,30,33)(H,29,31,34)/b22-14-
• InChIKey: YTCYYWJPBUFHDU-HMAPJEAMSA-N
• XLogP: 3.32
• TPSA: 131.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?

The IUPAC name of N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide (CID 135844812) is N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide.

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

The canonical SMILES for N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide is COc1cc(/C=C2\S/C(=N\NC(=O)c3ccncc3)NC2=O)ccc1OCC(=O)Nc1ccccc1C.

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

The InChIKey is YTCYYWJPBUFHDU-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H23N5O5S/c1-16-5-3-4-6-19(16)28-23(32)15-36-20-8-7-17(13-21(20)35-2)14-22-25(34)29-26(37-22)31-30-24(33)18-9-11-27-12-10-18/h3-14H,15H2,1-2H3,(H,28,32)(H,30,33)(H,29,31,34)/b22-14-.

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

N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 135844812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).