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

C26H25ClN4O2S2 — CID 3357819

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

5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3357819) has the molecular formula C26H25ClN4O2S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is 5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3357819
• Molecular Formula: C26H25ClN4O2S2
• Molecular Weight: 525.10 g/mol
• Exact Mass: 524.11
• IUPAC Name: 5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCCCCC3)c(C=C3SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1
• InChI: InChI=1S/C26H25ClN4O2S2/c1-17-10-11-22-28-23(29-12-6-2-3-7-13-29)19(24(32)30(22)15-17)14-21-25(33)31(26(34)35-21)16-18-8-4-5-9-20(18)27/h4-5,8-11,14-15H,2-3,6-7,12-13,16H2,1H3
• InChIKey: UTHJMQHDKMUWHV-UHFFFAOYSA-N
• XLogP: 5.44
• 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	5.44
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 5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3357819) is 5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCCCCC3)c(C=C3SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1.

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

The InChIKey is UTHJMQHDKMUWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S2/c1-17-10-11-22-28-23(29-12-6-2-3-7-13-29)19(24(32)30(22)15-17)14-21-25(33)31(26(34)35-21)16-18-8-4-5-9-20(18)27/h4-5,8-11,14-15H,2-3,6-7,12-13,16H2,1H3.

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

5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 525.10 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(azepan-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3357819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).