(5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H22N4O2S2 — CID 22529419

About (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529419) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529419
• Molecular Formula: C19H22N4O2S2
• Molecular Weight: 402.55 g/mol
• Exact Mass: 402.12
• IUPAC Name: (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O
• InChI: InChI=1S/C19H22N4O2S2/c1-3-5-7-10-20-16-13(12-14-18(25)22(4-2)19(26)27-14)17(24)23-11-8-6-9-15(23)21-16/h6,8-9,11-12,20H,3-5,7,10H2,1-2H3/b14-12+
• InChIKey: OGKBHFGSBXCAOS-WYMLVPIESA-N
• XLogP: 3.52
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.55
LogP ≤ 5	3.52
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': 'Aliphatic_long_chain', '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-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529419) is (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O.

What is the InChIKey of (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OGKBHFGSBXCAOS-WYMLVPIESA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-3-5-7-10-20-16-13(12-14-18(25)22(4-2)19(26)27-14)17(24)23-11-8-6-9-15(23)21-16/h6,8-9,11-12,20H,3-5,7,10H2,1-2H3/b14-12+.

What are the key properties of (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).