3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H33N5O4S2 — CID 5220828

About 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5220828) has the molecular formula C29H33N5O4S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5220828
• Molecular Formula: C29H33N5O4S2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.20
• IUPAC Name: 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)C(=Cc3c(NCCCN4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C29H33N5O4S2/c1-20-5-3-13-33-26(20)31-25(30-11-4-12-32-15-17-38-18-16-32)23(27(33)35)19-24-28(36)34(29(39)40-24)14-10-21-6-8-22(37-2)9-7-21/h3,5-9,13,19,30H,4,10-12,14-18H2,1-2H3
• InChIKey: NPWXSSDJNFZKDV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5220828) is 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)C(=Cc3c(NCCCN4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1.

What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NPWXSSDJNFZKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S2/c1-20-5-3-13-33-26(20)31-25(30-11-4-12-32-15-17-38-18-16-32)23(27(33)35)19-24-28(36)34(29(39)40-24)14-10-21-6-8-22(37-2)9-7-21/h3,5-9,13,19,30H,4,10-12,14-18H2,1-2H3.

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

3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 579.75 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5220828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).