5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H30N4O2S2 — CID 3358530

About 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3358530) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3358530
• Molecular Formula: C23H30N4O2S2
• Molecular Weight: 458.65 g/mol
• Exact Mass: 458.18
• IUPAC Name: 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CCCCC)C1=O
• InChI: InChI=1S/C23H30N4O2S2/c1-4-6-8-12-24-20-17(21(28)27-15-16(3)10-11-19(27)25-20)14-18-22(29)26(23(30)31-18)13-9-7-5-2/h10-11,14-15,24H,4-9,12-13H2,1-3H3
• InChIKey: HJXOSPIEDJKKJG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.65
LogP ≤ 5	5.00
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 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3358530) is 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CCCCC)C1=O.

What is the InChIKey of 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HJXOSPIEDJKKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-4-6-8-12-24-20-17(21(28)27-15-16(3)10-11-19(27)25-20)14-18-22(29)26(23(30)31-18)13-9-7-5-2/h10-11,14-15,24H,4-9,12-13H2,1-3H3.

What are the key properties of 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 458.65 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3358530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).