(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H23ClN4O4S2 — CID 22530375

About (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530375) has the molecular formula C24H23ClN4O4S2 and a molecular weight of 531.06 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530375
• Molecular Formula: C24H23ClN4O4S2
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.08
• IUPAC Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(NCCOCCO)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1
• InChI: InChI=1S/C24H23ClN4O4S2/c1-15-6-7-20-27-21(26-8-10-33-11-9-30)17(22(31)28(20)13-15)12-19-23(32)29(24(34)35-19)14-16-4-2-3-5-18(16)25/h2-7,12-13,26,30H,8-11,14H2,1H3/b19-12+
• InChIKey: BMKPLOIJCLKCOX-XDHOZWIPSA-N
• XLogP: 3.48
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	3.48
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 (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530375) is (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NCCOCCO)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1.

What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BMKPLOIJCLKCOX-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H23ClN4O4S2/c1-15-6-7-20-27-21(26-8-10-33-11-9-30)17(22(31)28(20)13-15)12-19-23(32)29(24(34)35-19)14-16-4-2-3-5-18(16)25/h2-7,12-13,26,30H,8-11,14H2,1H3/b19-12+.

What are the key properties of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 531.06 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22530375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).