N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C33H29N3O5S — CID 126153705

About N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126153705) has the molecular formula C33H29N3O5S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126153705
• Molecular Formula: C33H29N3O5S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C33H29N3O5S/c37-31(34-27-9-11-28(12-10-27)35-15-17-40-18-16-35)21-36-32(38)30(42-33(36)39)20-23-6-13-29(14-7-23)41-22-24-5-8-25-3-1-2-4-26(25)19-24/h1-14,19-20H,15-18,21-22H2,(H,34,37)/b30-20-
• InChIKey: XRYMXCURWKIUEN-COEJQBHMSA-N
• XLogP: 5.93
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126153705) is N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is XRYMXCURWKIUEN-COEJQBHMSA-N. The full InChI is InChI=1S/C33H29N3O5S/c37-31(34-27-9-11-28(12-10-27)35-15-17-40-18-16-35)21-36-32(38)30(42-33(36)39)20-23-6-13-29(14-7-23)41-22-24-5-8-25-3-1-2-4-26(25)19-24/h1-14,19-20H,15-18,21-22H2,(H,34,37)/b30-20-.

What are the key properties of N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 579.68 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-morpholin-4-ylphenyl)-2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126153705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).