(5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H23ClN4O2S2 — CID 22530386

About (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530386) has the molecular formula C28H23ClN4O2S2 and a molecular weight of 547.11 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530386
• Molecular Formula: C28H23ClN4O2S2
• Molecular Weight: 547.11 g/mol
• Exact Mass: 546.10
• IUPAC Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(NCCc3ccccc3)nc12
• InChI: InChI=1S/C28H23ClN4O2S2/c1-18-8-7-15-32-25(18)31-24(30-14-13-19-9-3-2-4-10-19)21(26(32)34)16-23-27(35)33(28(36)37-23)17-20-11-5-6-12-22(20)29/h2-12,15-16,30H,13-14,17H2,1H3/b23-16+
• InChIKey: FNZGHLYXDSJFBX-XQNSMLJCSA-N
• XLogP: 5.71
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.11
LogP ≤ 5	5.71
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': '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-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530386) is (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(NCCc3ccccc3)nc12.

What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FNZGHLYXDSJFBX-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H23ClN4O2S2/c1-18-8-7-15-32-25(18)31-24(30-14-13-19-9-3-2-4-10-19)21(26(32)34)16-23-27(35)33(28(36)37-23)17-20-11-5-6-12-22(20)29/h2-12,15-16,30H,13-14,17H2,1H3/b23-16+.

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

(5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 547.11 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22530386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).