(5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H24N4O2S2 — CID 6296853

About (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6296853) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6296853
• Molecular Formula: C24H24N4O2S2
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.13
• IUPAC Name: (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2c(NC(C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C24H24N4O2S2/c1-4-12-28-23(30)19(32-24(28)31)14-18-20(25-16(3)17-10-6-5-7-11-17)26-21-15(2)9-8-13-27(21)22(18)29/h5-11,13-14,16,25H,4,12H2,1-3H3/b19-14-
• InChIKey: PSFXOQUHABBYGI-RGEXLXHISA-N
• XLogP: 4.79
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	4.79
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-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6296853) is (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2c(NC(C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PSFXOQUHABBYGI-RGEXLXHISA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-4-12-28-23(30)19(32-24(28)31)14-18-20(25-16(3)17-10-6-5-7-11-17)26-21-15(2)9-8-13-27(21)22(18)29/h5-11,13-14,16,25H,4,12H2,1-3H3/b19-14-.

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

(5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[9-methyl-4-oxo-2-(1-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6296853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).