N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide

C23H31N3O6S2 — CID 4087571

About N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide

N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4087571) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4087571
• Molecular Formula: C23H31N3O6S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
• SMILES: COc1cc(C=C2SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C23H31N3O6S2/c1-29-17-13-16(14-18(30-2)21(17)31-3)15-19-22(28)26(23(33)34-19)8-5-20(27)24-6-4-7-25-9-11-32-12-10-25/h13-15H,4-12H2,1-3H3,(H,24,27)
• InChIKey: LNAAEAPGAQPPEU-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide (CID 4087571) is N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide is COc1cc(C=C2SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc(OC)c1OC.

What is the InChIKey of N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is LNAAEAPGAQPPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-29-17-13-16(14-18(30-2)21(17)31-3)15-19-22(28)26(23(33)34-19)8-5-20(27)24-6-4-7-25-9-11-32-12-10-25/h13-15H,4-12H2,1-3H3,(H,24,27).

What are the key properties of N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide?

N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 509.65 g/mol, XLogP of 2.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4087571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).