(5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H32N4O3S2 — CID 6375557

About (5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6375557) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is (5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-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-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6375557
• Molecular Formula: C28H32N4O3S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.19
• IUPAC Name: (5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)/C(=C/c2c(NCC(O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C28H32N4O3S2/c1-3-4-5-6-10-15-32-27(35)23(37-28(32)36)17-21-24(29-18-22(33)20-13-8-7-9-14-20)30-25-19(2)12-11-16-31(25)26(21)34/h7-9,11-14,16-17,22,29,33H,3-6,10,15,18H2,1-2H3/b23-17-
• InChIKey: UEEDDRJCAYRYOA-QJOMJCCJSA-N
• XLogP: 5.32
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-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-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6375557) is (5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-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-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-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-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)/C(=C/c2c(NCC(O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UEEDDRJCAYRYOA-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-3-4-5-6-10-15-32-27(35)23(37-28(32)36)17-21-24(29-18-22(33)20-13-8-7-9-14-20)30-25-19(2)12-11-16-31(25)26(21)34/h7-9,11-14,16-17,22,29,33H,3-6,10,15,18H2,1-2H3/b23-17-.

What are the key properties of (5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 536.72 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-heptyl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6375557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).