(5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H26N4O2S2 — CID 92519906

About (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92519906) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92519906
• Molecular Formula: C22H26N4O2S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.15
• IUPAC Name: (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C22H26N4O2S2/c1-4-15(3)26-21(28)17(30-22(26)29)13-16-19(24-10-6-5-7-11-24)23-18-14(2)9-8-12-25(18)20(16)27/h8-9,12-13,15H,4-7,10-11H2,1-3H3/b17-13-/t15-/m0/s1
• InChIKey: UIMIPKJGGPFPJH-SUCHYCSPSA-N
• XLogP: 3.99
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
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 (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92519906) is (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UIMIPKJGGPFPJH-SUCHYCSPSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-4-15(3)26-21(28)17(30-22(26)29)13-16-19(24-10-6-5-7-11-24)23-18-14(2)9-8-12-25(18)20(16)27/h8-9,12-13,15H,4-7,10-11H2,1-3H3/b17-13-/t15-/m0/s1.

What are the key properties of (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 442.61 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92519906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).