(5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H20N4O3S2 — CID 22529666

About (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529666) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529666
• Molecular Formula: C19H20N4O3S2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.10
• IUPAC Name: (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(CCOC)C1=O
• InChI: InChI=1S/C19H20N4O3S2/c1-4-7-20-16-13(17(24)23-11-12(2)5-6-15(23)21-16)10-14-18(25)22(8-9-26-3)19(27)28-14/h4-6,10-11,20H,1,7-9H2,2-3H3/b14-10+
• InChIKey: XQMAMWFXKSMPGT-GXDHUFHOSA-N
• XLogP: 2.45
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	2.45
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': 'isolated_alkene', '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 (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529666) is (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(CCOC)C1=O.

What is the InChIKey of (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XQMAMWFXKSMPGT-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-4-7-20-16-13(17(24)23-11-12(2)5-6-15(23)21-16)10-14-18(25)22(8-9-26-3)19(27)28-14/h4-6,10-11,20H,1,7-9H2,2-3H3/b14-10+.

What are the key properties of (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).