(5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H30N2O2S2 — CID 40852605

About (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40852605) has the molecular formula C23H30N2O2S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 40852605
• Molecular Formula: C23H30N2O2S2
• Molecular Weight: 430.64 g/mol
• Exact Mass: 430.17
• IUPAC Name: (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCC[C@H]3CC)C2=O)cc1
• InChI: InChI=1S/C23H30N2O2S2/c1-3-17-10-12-18(13-11-17)16-20-22(27)25(23(28)29-20)15-7-9-21(26)24-14-6-5-8-19(24)4-2/h10-13,16,19H,3-9,14-15H2,1-2H3/b20-16-/t19-/m1/s1
• InChIKey: YSPLXGQHFGQFNF-WDULPBOOSA-N
• XLogP: 5.02
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.64
LogP ≤ 5	5.02
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 (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40852605) is (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCC[C@H]3CC)C2=O)cc1.

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

The InChIKey is YSPLXGQHFGQFNF-WDULPBOOSA-N. The full InChI is InChI=1S/C23H30N2O2S2/c1-3-17-10-12-18(13-11-17)16-20-22(27)25(23(28)29-20)15-7-9-21(26)24-14-6-5-8-19(24)4-2/h10-13,16,19H,3-9,14-15H2,1-2H3/b20-16-/t19-/m1/s1.

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

(5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 430.64 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40852605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).