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

C30H26FN3O3S2 — CID 18817366

About (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-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-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817366) has the molecular formula C30H26FN3O3S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-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-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817366
• Molecular Formula: C30H26FN3O3S2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.14
• IUPAC Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(C)C)c(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)c1
• InChI: InChI=1S/C30H26FN3O3S2/c1-17(2)22-12-7-18(3)14-24(22)37-27-23(28(35)33-13-5-6-19(4)26(33)32-27)15-25-29(36)34(30(38)39-25)16-20-8-10-21(31)11-9-20/h5-15,17H,16H2,1-4H3/b25-15+
• InChIKey: UKTZESHHZVORSB-MFKUBSTISA-N
• XLogP: 6.77
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-(5-methyl-2-propan-2-ylphenoxy)-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-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817366) is (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-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-(5-methyl-2-propan-2-ylphenoxy)-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-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C(C)C)c(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)c1.

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

The InChIKey is UKTZESHHZVORSB-MFKUBSTISA-N. The full InChI is InChI=1S/C30H26FN3O3S2/c1-17(2)22-12-7-18(3)14-24(22)37-27-23(28(35)33-13-5-6-19(4)26(33)32-27)15-25-29(36)34(30(38)39-25)16-20-8-10-21(31)11-9-20/h5-15,17H,16H2,1-4H3/b25-15+.

What are the key properties of (5E)-3-[(4-fluorophenyl)methyl]-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-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-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 559.69 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 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-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).