(5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H24N4O3S2 — CID 93016961

About (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 93016961) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 93016961
• Molecular Formula: C21H24N4O3S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.13
• IUPAC Name: (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)/C(=C\c2c(N3CCC[C@H](C)C3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C21H24N4O3S2/c1-14-6-5-8-23(13-14)18-15(19(26)24-9-4-3-7-17(24)22-18)12-16-20(27)25(10-11-28-2)21(29)30-16/h3-4,7,9,12,14H,5-6,8,10-11,13H2,1-2H3/b16-12+/t14-/m0/s1
• InChIKey: UFOYOMRYYQWHCZ-AOHITCTBSA-N
• XLogP: 2.78
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 93016961) is (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[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-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C\c2c(N3CCC[C@H](C)C3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UFOYOMRYYQWHCZ-AOHITCTBSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-14-6-5-8-23(13-14)18-15(19(26)24-9-4-3-7-17(24)22-18)12-16-20(27)25(10-11-28-2)21(29)30-16/h3-4,7,9,12,14H,5-6,8,10-11,13H2,1-2H3/b16-12+/t14-/m0/s1.

What are the key properties of (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.58 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 93016961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).