(5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H24N4O2S2 — CID 2285461

About (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2285461) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2285461
• Molecular Formula: C25H24N4O2S2
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.13
• IUPAC Name: (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C25H24N4O2S2/c30-23-19(15-20-24(31)29(25(32)33-20)18-11-5-2-6-12-18)22(26-16-17-9-3-1-4-10-17)27-21-13-7-8-14-28(21)23/h1,3-4,7-10,13-15,18,26H,2,5-6,11-12,16H2/b20-15-
• InChIKey: VPGOQTBDQDPDOQ-HKWRFOASSA-N
• XLogP: 4.84
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2285461) is (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1.

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

The InChIKey is VPGOQTBDQDPDOQ-HKWRFOASSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c30-23-19(15-20-24(31)29(25(32)33-20)18-11-5-2-6-12-18)22(26-16-17-9-3-1-4-10-17)27-21-13-7-8-14-28(21)23/h1,3-4,7-10,13-15,18,26H,2,5-6,11-12,16H2/b20-15-.

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

(5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.63 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2285461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).