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

C29H24FN3O5S2 — CID 18817241

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

(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817241) has the molecular formula C29H24FN3O5S2 and a molecular weight of 577.66 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817241
• Molecular Formula: C29H24FN3O5S2
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.11
• IUPAC Name: (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3c(Oc4ccc(F)cc4)nc4c(C)cccn4c3=O)SC2=S)cc1OC
• InChI: InChI=1S/C29H24FN3O5S2/c1-17-5-4-13-32-25(17)31-26(38-20-9-7-19(30)8-10-20)21(27(32)34)16-24-28(35)33(29(39)40-24)14-12-18-6-11-22(36-2)23(15-18)37-3/h4-11,13,15-16H,12,14H2,1-3H3/b24-16+
• InChIKey: ZCHPOJUUNONHSS-LFVJCYFKSA-N
• XLogP: 5.40
• TPSA: 82.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817241) is (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C\c3c(Oc4ccc(F)cc4)nc4c(C)cccn4c3=O)SC2=S)cc1OC.

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

The InChIKey is ZCHPOJUUNONHSS-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H24FN3O5S2/c1-17-5-4-13-32-25(17)31-26(38-20-9-7-19(30)8-10-20)21(27(32)34)16-24-28(35)33(29(39)40-24)14-12-18-6-11-22(36-2)23(15-18)37-3/h4-11,13,15-16H,12,14H2,1-3H3/b24-16+.

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

(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 577.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).