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

C26H18ClN3O3S2 — CID 18817114

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

(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817114) has the molecular formula C26H18ClN3O3S2 and a molecular weight of 520.04 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-methylphenoxy)-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-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817114
• Molecular Formula: C26H18ClN3O3S2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.05
• IUPAC Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2Cl)C1=O
• InChI: InChI=1S/C26H18ClN3O3S2/c1-16-8-2-5-11-20(16)33-23-18(24(31)29-13-7-6-12-22(29)28-23)14-21-25(32)30(26(34)35-21)15-17-9-3-4-10-19(17)27/h2-14H,15H2,1H3/b21-14+
• InChIKey: TXCHOHSGFGQAML-KGENOOAVSA-N
• XLogP: 5.85
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-methylphenoxy)-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-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817114) is (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-methylphenoxy)-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-methylphenoxy)-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-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2Cl)C1=O.

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

The InChIKey is TXCHOHSGFGQAML-KGENOOAVSA-N. The full InChI is InChI=1S/C26H18ClN3O3S2/c1-16-8-2-5-11-20(16)33-23-18(24(31)29-13-7-6-12-22(29)28-23)14-21-25(32)30(26(34)35-21)15-17-9-3-4-10-19(17)27/h2-14H,15H2,1H3/b21-14+.

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

(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 520.04 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).