(5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H24N4O3S2 — CID 6278376

About (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6278376) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6278376
• Molecular Formula: C21H24N4O3S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.13
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-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(C4CCCCC4)C3=O)c(NCCO)nc12
• InChI: InChI=1S/C21H24N4O3S2/c1-13-6-5-10-24-18(13)23-17(22-9-11-26)15(19(24)27)12-16-20(28)25(21(29)30-16)14-7-3-2-4-8-14/h5-6,10,12,14,22,26H,2-4,7-9,11H2,1H3/b16-12-
• InChIKey: KDGFULAVINDTTO-VBKFSLOCSA-N
• XLogP: 2.94
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
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 (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6278376) is (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-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(C4CCCCC4)C3=O)c(NCCO)nc12.

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

The InChIKey is KDGFULAVINDTTO-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13-6-5-10-24-18(13)23-17(22-9-11-26)15(19(24)27)12-16-20(28)25(21(29)30-16)14-7-3-2-4-8-14/h5-6,10,12,14,22,26H,2-4,7-9,11H2,1H3/b16-12-.

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

(5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.58 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6278376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).