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

C26H26N4O3S2 — CID 3734660

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

5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3734660) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3734660
• Molecular Formula: C26H26N4O3S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.14
• IUPAC Name: 5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)C(=Cc3c(NC4CCCCC4)nc4ccccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C26H26N4O3S2/c1-33-19-12-10-17(11-13-19)16-30-25(32)21(35-26(30)34)15-20-23(27-18-7-3-2-4-8-18)28-22-9-5-6-14-29(22)24(20)31/h5-6,9-15,18,27H,2-4,7-8,16H2,1H3
• InChIKey: NFCFOJNQUQODKX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3734660) is 5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)C(=Cc3c(NC4CCCCC4)nc4ccccn4c3=O)SC2=S)cc1.

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

The InChIKey is NFCFOJNQUQODKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-33-19-12-10-17(11-13-19)16-30-25(32)21(35-26(30)34)15-20-23(27-18-7-3-2-4-8-18)28-22-9-5-6-14-29(22)24(20)31/h5-6,9-15,18,27H,2-4,7-8,16H2,1H3.

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

5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 506.65 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3734660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).