3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H28N4O4S2 — CID 5112347

About 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5112347) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5112347
• Molecular Formula: C22H28N4O4S2
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.16
• IUPAC Name: 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C22H28N4O4S2/c1-14(2)30-11-6-8-23-18-16(20(27)25-9-5-7-15(3)19(25)24-18)13-17-21(28)26(10-12-29-4)22(31)32-17/h5,7,9,13-14,23H,6,8,10-12H2,1-4H3
• InChIKey: UJDYILKXWILTHW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5112347) is 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is UJDYILKXWILTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-14(2)30-11-6-8-23-18-16(20(27)25-9-5-7-15(3)19(25)24-18)13-17-21(28)26(10-12-29-4)22(31)32-17/h5,7,9,13-14,23H,6,8,10-12H2,1-4H3.

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

3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.62 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-5-[[9-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5112347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).