(5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H22N4O2S2 — CID 22529398

About (5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529398) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is (5E)-3-methyl-5-[[9-methyl-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-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529398
• Molecular Formula: C19H22N4O2S2
• Molecular Weight: 402.55 g/mol
• Exact Mass: 402.12
• IUPAC Name: (5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O
• InChI: InChI=1S/C19H22N4O2S2/c1-4-5-6-9-20-15-13(11-14-18(25)22(3)19(26)27-14)17(24)23-10-7-8-12(2)16(23)21-15/h7-8,10-11,20H,4-6,9H2,1-3H3/b14-11+
• InChIKey: VVDUJQRIDFZXTP-SDNWHVSQSA-N
• XLogP: 3.44
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.55
LogP ≤ 5	3.44
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-methyl-5-[[9-methyl-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-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529398) is (5E)-3-methyl-5-[[9-methyl-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-methyl-5-[[9-methyl-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-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O.

What is the InChIKey of (5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VVDUJQRIDFZXTP-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-4-5-6-9-20-15-13(11-14-18(25)22(3)19(26)27-14)17(24)23-10-7-8-12(2)16(23)21-15/h7-8,10-11,20H,4-6,9H2,1-3H3/b14-11+.

What are the key properties of (5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-methyl-5-[[9-methyl-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 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).