(5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H25ClN4O2S2 — CID 18805703

About (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805703) has the molecular formula C26H25ClN4O2S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-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-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805703
• Molecular Formula: C26H25ClN4O2S2
• Molecular Weight: 525.10 g/mol
• Exact Mass: 524.11
• IUPAC Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(N3CCC(C)CC3)nc12
• InChI: InChI=1S/C26H25ClN4O2S2/c1-16-9-12-29(13-10-16)23-19(24(32)30-11-5-6-17(2)22(30)28-23)14-21-25(33)31(26(34)35-21)15-18-7-3-4-8-20(18)27/h3-8,11,14,16H,9-10,12-13,15H2,1-2H3/b21-14+
• InChIKey: PNIISRLRDMLAFH-KGENOOAVSA-N
• XLogP: 5.29
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.10
LogP ≤ 5	5.29
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-[[9-methyl-2-(4-methylpiperidin-1-yl)-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-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805703) is (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-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-[[9-methyl-2-(4-methylpiperidin-1-yl)-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-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)c(N3CCC(C)CC3)nc12.

What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PNIISRLRDMLAFH-KGENOOAVSA-N. The full InChI is InChI=1S/C26H25ClN4O2S2/c1-16-9-12-29(13-10-16)23-19(24(32)30-11-5-6-17(2)22(30)28-23)14-21-25(33)31(26(34)35-21)15-18-7-3-4-8-20(18)27/h3-8,11,14,16H,9-10,12-13,15H2,1-2H3/b21-14+.

What are the key properties of (5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[(2-chlorophenyl)methyl]-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 525.10 g/mol, XLogP of 5.29, 4 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-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).