(5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H24N4O2S2 — CID 6082126

About (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6082126) has the molecular formula C28H24N4O2S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6082126
• Molecular Formula: C28H24N4O2S2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.13
• IUPAC Name: (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C28H24N4O2S2/c1-19-10-12-21(13-11-19)18-29-25-22(26(33)31-15-6-5-9-24(31)30-25)17-23-27(34)32(28(35)36-23)16-14-20-7-3-2-4-8-20/h2-13,15,17,29H,14,16,18H2,1H3/b23-17-
• InChIKey: MHSVDQMXCITLCN-QJOMJCCJSA-N
• XLogP: 5.06
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.06
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 (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6082126) is (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MHSVDQMXCITLCN-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H24N4O2S2/c1-19-10-12-21(13-11-19)18-29-25-22(26(33)31-15-6-5-9-24(31)30-25)17-23-27(34)32(28(35)36-23)16-14-20-7-3-2-4-8-20/h2-13,15,17,29H,14,16,18H2,1H3/b23-17-.

What are the key properties of (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.66 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6082126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).