N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide

C24H28N6O6S — CID 142748583

About N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide

N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide (PubChem CID 142748583) has the molecular formula C24H28N6O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide
• PubChem CID: 142748583
• Molecular Formula: C24H28N6O6S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide
• SMILES: O=C(CCCCN1C(=O)S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H28N6O6S/c31-22(25-9-12-27-13-15-36-16-14-27)3-1-2-10-28-23(32)21(37-24(28)33)17-18-8-11-29(26-18)19-4-6-20(7-5-19)30(34)35/h4-8,11,17H,1-3,9-10,12-16H2,(H,25,31)/b21-17-
• InChIKey: TVLOKPUVJVUNLR-FXBPSFAMSA-N
• XLogP: 2.44
• TPSA: 139.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide?

The IUPAC name of N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide (CID 142748583) is N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide.

What is the SMILES notation for N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide?

The canonical SMILES for N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide is O=C(CCCCN1C(=O)S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1=O)NCCN1CCOCC1.

What is the InChIKey of N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide?

The InChIKey is TVLOKPUVJVUNLR-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H28N6O6S/c31-22(25-9-12-27-13-15-36-16-14-27)3-1-2-10-28-23(32)21(37-24(28)33)17-18-8-11-29(26-18)19-4-6-20(7-5-19)30(34)35/h4-8,11,17H,1-3,9-10,12-16H2,(H,25,31)/b21-17-.

What are the key properties of N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide?

N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide has a molecular weight of 528.59 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide is sourced from PubChem (CID 142748583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).