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

C27H20FN3O4S2 — CID 18817474

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817474) has the molecular formula C27H20FN3O4S2 and a molecular weight of 533.61 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyphenoxy)-9-methyl-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-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817474
• Molecular Formula: C27H20FN3O4S2
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.09
• IUPAC Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C27H20FN3O4S2/c1-16-6-5-13-30-23(16)29-24(35-21-8-4-3-7-20(21)34-2)19(25(30)32)14-22-26(33)31(27(36)37-22)15-17-9-11-18(28)12-10-17/h3-14H,15H2,1-2H3/b22-14+
• InChIKey: FYCQEWMSYAGQPS-HYARGMPZSA-N
• XLogP: 5.34
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[2-(2-methoxyphenoxy)-9-methyl-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-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817474) is (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyphenoxy)-9-methyl-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-[[2-(2-methoxyphenoxy)-9-methyl-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-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1Oc1nc2c(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-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FYCQEWMSYAGQPS-HYARGMPZSA-N. The full InChI is InChI=1S/C27H20FN3O4S2/c1-16-6-5-13-30-23(16)29-24(35-21-8-4-3-7-20(21)34-2)19(25(30)32)14-22-26(33)31(27(36)37-22)15-17-9-11-18(28)12-10-17/h3-14H,15H2,1-2H3/b22-14+.

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 533.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).