3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H21ClN4O4S2 — CID 4252373

About 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4252373) has the molecular formula C23H21ClN4O4S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4252373
• Molecular Formula: C23H21ClN4O4S2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.07
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1Cl
• InChI: InChI=1S/C23H21ClN4O4S2/c24-17-6-2-1-5-15(17)14-28-22(31)18(34-23(28)33)13-16-20(25-8-11-32-12-10-29)26-19-7-3-4-9-27(19)21(16)30/h1-7,9,13,25,29H,8,10-12,14H2
• InChIKey: ZREDURGECNOWFJ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
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 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4252373) is 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1Cl.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZREDURGECNOWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S2/c24-17-6-2-1-5-15(17)14-28-22(31)18(34-23(28)33)13-16-20(25-8-11-32-12-10-29)26-19-7-3-4-9-27(19)21(16)30/h1-7,9,13,25,29H,8,10-12,14H2.

What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 517.03 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4252373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).