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

C31H37N5O2S2 — CID 6159824

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

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6159824) has the molecular formula C31H37N5O2S2 and a molecular weight of 575.80 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6159824
• Molecular Formula: C31H37N5O2S2
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.24
• IUPAC Name: (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C31H37N5O2S2/c1-3-5-11-23(4-2)22-36-30(38)26(40-31(36)39)20-25-28(32-27-14-9-10-15-35(27)29(25)37)34-18-16-33(17-19-34)21-24-12-7-6-8-13-24/h6-10,12-15,20,23H,3-5,11,16-19,21-22H2,1-2H3/b26-20-
• InChIKey: DHQHBKRQCVCDHT-QOMWVZHYSA-N
• XLogP: 5.43
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.80
LogP ≤ 5	5.43
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 (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6159824) is (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is DHQHBKRQCVCDHT-QOMWVZHYSA-N. The full InChI is InChI=1S/C31H37N5O2S2/c1-3-5-11-23(4-2)22-36-30(38)26(40-31(36)39)20-25-28(32-27-14-9-10-15-35(27)29(25)37)34-18-16-33(17-19-34)21-24-12-7-6-8-13-24/h6-10,12-15,20,23H,3-5,11,16-19,21-22H2,1-2H3/b26-20-.

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

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 575.80 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6159824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).