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

C26H32N2O5S2 — CID 2886039

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

N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide (PubChem CID 2886039) has the molecular formula C26H32N2O5S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 2886039
• Molecular Formula: C26H32N2O5S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-(1-adamantyl)-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)NC34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C26H32N2O5S2/c1-31-19-9-15(10-20(32-2)23(19)33-3)11-21-24(30)28(25(34)35-21)5-4-22(29)27-26-12-16-6-17(13-26)8-18(7-16)14-26/h9-11,16-18H,4-8,12-14H2,1-3H3,(H,27,29)
• InChIKey: NCZGQNSUPDHDLJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide (CID 2886039) is N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-(1-adamantyl)-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)NC34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC.

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

The InChIKey is NCZGQNSUPDHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S2/c1-31-19-9-15(10-20(32-2)23(19)33-3)11-21-24(30)28(25(34)35-21)5-4-22(29)27-26-12-16-6-17(13-26)8-18(7-16)14-26/h9-11,16-18H,4-8,12-14H2,1-3H3,(H,27,29).

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

N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 516.69 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 2886039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).