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

C25H33N5O3S2 — CID 6394381

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

(5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6394381) has the molecular formula C25H33N5O3S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is (5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6394381
• Molecular Formula: C25H33N5O3S2
• Molecular Weight: 515.71 g/mol
• Exact Mass: 515.20
• IUPAC Name: (5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C25H33N5O3S2/c1-2-3-4-5-7-11-30-24(33)20(35-25(30)34)18-19-22(28-14-12-27(13-15-28)16-17-31)26-21-9-6-8-10-29(21)23(19)32/h6,8-10,18,31H,2-5,7,11-17H2,1H3/b20-18-
• InChIKey: MNPSVWOHCRCUGR-ZZEZOPTASA-N
• XLogP: 2.98
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.71
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6394381) is (5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is MNPSVWOHCRCUGR-ZZEZOPTASA-N. The full InChI is InChI=1S/C25H33N5O3S2/c1-2-3-4-5-7-11-30-24(33)20(35-25(30)34)18-19-22(28-14-12-27(13-15-28)16-17-31)26-21-9-6-8-10-29(21)23(19)32/h6,8-10,18,31H,2-5,7,11-17H2,1H3/b20-18-.

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

(5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 515.71 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-heptyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6394381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).