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

C24H23FN4O2S2 — CID 22530440

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530440) has the molecular formula C24H23FN4O2S2 and a molecular weight of 482.61 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530440
• Molecular Formula: C24H23FN4O2S2
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.12
• IUPAC Name: (5E)-3-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C24H23FN4O2S2/c1-2-3-5-12-26-21-18(22(30)28-13-6-4-7-20(28)27-21)14-19-23(31)29(24(32)33-19)15-16-8-10-17(25)11-9-16/h4,6-11,13-14,26H,2-3,5,12,15H2,1H3/b19-14+
• InChIKey: URDJVZSGYXJBGS-XMHGGMMESA-N
• XLogP: 4.84
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.84
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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530440) is (5E)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C1=O.

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

The InChIKey is URDJVZSGYXJBGS-XMHGGMMESA-N. The full InChI is InChI=1S/C24H23FN4O2S2/c1-2-3-5-12-26-21-18(22(30)28-13-6-4-7-20(28)27-21)14-19-23(31)29(24(32)33-19)15-16-8-10-17(25)11-9-16/h4,6-11,13-14,26H,2-3,5,12,15H2,1H3/b19-14+.

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

(5E)-3-[(4-fluorophenyl)methyl]-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 482.61 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-fluorophenyl)methyl]-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 22530440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).