N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C30H30N2O4S2 — CID 16630980

About N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 16630980) has the molecular formula C30H30N2O4S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 16630980
• Molecular Formula: C30H30N2O4S2
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: CCOc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)SC2=S)cc1
• InChI: InChI=1S/C30H30N2O4S2/c1-2-35-24-17-15-23(16-18-24)31-28(33)14-7-4-8-19-32-29(34)27(38-30(32)37)21-22-10-9-13-26(20-22)36-25-11-5-3-6-12-25/h3,5-6,9-13,15-18,20-21H,2,4,7-8,14,19H2,1H3,(H,31,33)/b27-21-
• InChIKey: YJZKIFIXXWQBDJ-MEFGMAGPSA-N
• XLogP: 7.28
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 16630980) is N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is CCOc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)SC2=S)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is YJZKIFIXXWQBDJ-MEFGMAGPSA-N. The full InChI is InChI=1S/C30H30N2O4S2/c1-2-35-24-17-15-23(16-18-24)31-28(33)14-7-4-8-19-32-29(34)27(38-30(32)37)21-22-10-9-13-26(20-22)36-25-11-5-3-6-12-25/h3,5-6,9-13,15-18,20-21H,2,4,7-8,14,19H2,1H3,(H,31,33)/b27-21-.

What are the key properties of N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 546.71 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 16630980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).