N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide

C26H29FN4O3S2 — CID 6200957

About N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide

N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide (PubChem CID 6200957) has the molecular formula C26H29FN4O3S2 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide
• PubChem CID: 6200957
• Molecular Formula: C26H29FN4O3S2
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide
• SMILES: CCN(CC)CCNC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1
• InChI: InChI=1S/C26H29FN4O3S2/c1-3-30(4-2)16-14-28-24(33)19-7-11-21(12-8-19)29-23(32)13-15-31-25(34)22(36-26(31)35)17-18-5-9-20(27)10-6-18/h5-12,17H,3-4,13-16H2,1-2H3,(H,28,33)(H,29,32)/b22-17-
• InChIKey: UARIPOQXVOCBRC-XLNRJJMWSA-N
• XLogP: 4.13
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide (CID 6200957) is N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide is CCN(CC)CCNC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide?

The InChIKey is UARIPOQXVOCBRC-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H29FN4O3S2/c1-3-30(4-2)16-14-28-24(33)19-7-11-21(12-8-19)29-23(32)13-15-31-25(34)22(36-26(31)35)17-18-5-9-20(27)10-6-18/h5-12,17H,3-4,13-16H2,1-2H3,(H,28,33)(H,29,32)/b22-17-.

What are the key properties of N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide?

N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide has a molecular weight of 528.68 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide is sourced from PubChem (CID 6200957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).