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

C28H29N5O4S2 — CID 98172217

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

(5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98172217) has the molecular formula C28H29N5O4S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98172217
• Molecular Formula: C28H29N5O4S2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.17
• IUPAC Name: (5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)CC2)cc1
• InChI: InChI=1S/C28H29N5O4S2/c1-36-20-9-7-19(8-10-20)30-12-14-31(15-13-30)25-22(26(34)32-11-3-2-6-24(32)29-25)17-23-27(35)33(28(38)39-23)18-21-5-4-16-37-21/h2-3,6-11,17,21H,4-5,12-16,18H2,1H3/b23-17+/t21-/m1/s1
• InChIKey: DMQSWWRMOXRNEN-RZMOPNSYSA-N
• XLogP: 3.41
• TPSA: 79.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98172217) is (5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)CC2)cc1.

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

The InChIKey is DMQSWWRMOXRNEN-RZMOPNSYSA-N. The full InChI is InChI=1S/C28H29N5O4S2/c1-36-20-9-7-19(8-10-20)30-12-14-31(15-13-30)25-22(26(34)32-11-3-2-6-24(32)29-25)17-23-27(35)33(28(38)39-23)18-21-5-4-16-37-21/h2-3,6-11,17,21H,4-5,12-16,18H2,1H3/b23-17+/t21-/m1/s1.

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

(5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 563.71 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98172217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).