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

C27H29N5O4S2 — CID 4984046

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

3-[(4-methoxyphenyl)methyl]-5-[[2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4984046) has the molecular formula C27H29N5O4S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-[[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-[(4-methoxyphenyl)methyl]-5-[[2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4984046
• Molecular Formula: C27H29N5O4S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.17
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-5-[[2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)C(=Cc3c(NCCCN4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C27H29N5O4S2/c1-35-20-8-6-19(7-9-20)18-32-26(34)22(38-27(32)37)17-21-24(28-10-4-11-30-13-15-36-16-14-30)29-23-5-2-3-12-31(23)25(21)33/h2-3,5-9,12,17,28H,4,10-11,13-16,18H2,1H3
• InChIKey: ARSSGMYXYYFOFL-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.24
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-[(4-methoxyphenyl)methyl]-5-[[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-[(4-methoxyphenyl)methyl]-5-[[2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4984046) is 3-[(4-methoxyphenyl)methyl]-5-[[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-[(4-methoxyphenyl)methyl]-5-[[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-[(4-methoxyphenyl)methyl]-5-[[2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)C(=Cc3c(NCCCN4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1.

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

The InChIKey is ARSSGMYXYYFOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S2/c1-35-20-8-6-19(7-9-20)18-32-26(34)22(38-27(32)37)17-21-24(28-10-4-11-30-13-15-36-16-14-30)29-23-5-2-3-12-31(23)25(21)33/h2-3,5-9,12,17,28H,4,10-11,13-16,18H2,1H3.

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

3-[(4-methoxyphenyl)methyl]-5-[[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 551.69 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-5-[[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 4984046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).