(5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H31FN4O2S2 — CID 18805955

About (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805955) has the molecular formula C28H31FN4O2S2 and a molecular weight of 538.71 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805955
• Molecular Formula: C28H31FN4O2S2
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.19
• IUPAC Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C28H31FN4O2S2/c1-3-4-5-6-7-8-15-30-24-22(26(34)32-16-9-10-19(2)25(32)31-24)17-23-27(35)33(28(36)37-23)18-20-11-13-21(29)14-12-20/h9-14,16-17,30H,3-8,15,18H2,1-2H3/b23-17+
• InChIKey: OGPFAGDSUPIZFG-HAVVHWLPSA-N
• XLogP: 6.32
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	6.32
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-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805955) is (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[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-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O.

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

The InChIKey is OGPFAGDSUPIZFG-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H31FN4O2S2/c1-3-4-5-6-7-8-15-30-24-22(26(34)32-16-9-10-19(2)25(32)31-24)17-23-27(35)33(28(36)37-23)18-20-11-13-21(29)14-12-20/h9-14,16-17,30H,3-8,15,18H2,1-2H3/b23-17+.

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 538.71 g/mol, XLogP of 6.32, 11 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-[[9-methyl-2-(octylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).