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

C27H21N3O4S2 — CID 18817112

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

(5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817112) has the molecular formula C27H21N3O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817112
• Molecular Formula: C27H21N3O4S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.10
• IUPAC Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3c(Oc4ccccc4C)nc4ccccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C27H21N3O4S2/c1-17-7-3-4-8-21(17)34-24-20(25(31)29-14-6-5-9-23(29)28-24)15-22-26(32)30(27(35)36-22)16-18-10-12-19(33-2)13-11-18/h3-15H,16H2,1-2H3/b22-15+
• InChIKey: AEALGLNYENDRLP-PXLXIMEGSA-N
• XLogP: 5.21
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.21
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-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817112) is (5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-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-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C\c3c(Oc4ccccc4C)nc4ccccn4c3=O)SC2=S)cc1.

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

The InChIKey is AEALGLNYENDRLP-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H21N3O4S2/c1-17-7-3-4-8-21(17)34-24-20(25(31)29-14-6-5-9-23(29)28-24)15-22-26(32)30(27(35)36-22)16-18-10-12-19(33-2)13-11-18/h3-15H,16H2,1-2H3/b22-15+.

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

(5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 515.62 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).