(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H23FN2O2S2 — CID 7655191

About (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7655191) has the molecular formula C20H23FN2O2S2 and a molecular weight of 406.55 g/mol. Its IUPAC name is (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 7655191
• Molecular Formula: C20H23FN2O2S2
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.12
• IUPAC Name: (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H]1CCCCN1C(=O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S
• InChI: InChI=1S/C20H23FN2O2S2/c1-2-15-8-5-6-11-22(15)18(24)10-12-23-19(25)17(27-20(23)26)13-14-7-3-4-9-16(14)21/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3/b17-13+/t15-/m1/s1
• InChIKey: RNZJJMIWQDBLSP-OVGFGYAMSA-N
• XLogP: 4.21
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7655191) is (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H]1CCCCN1C(=O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S.

What is the InChIKey of (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RNZJJMIWQDBLSP-OVGFGYAMSA-N. The full InChI is InChI=1S/C20H23FN2O2S2/c1-2-15-8-5-6-11-22(15)18(24)10-12-23-19(25)17(27-20(23)26)13-14-7-3-4-9-16(14)21/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3/b17-13+/t15-/m1/s1.

What are the key properties of (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7655191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).