(5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N4O3S2 — CID 92520397

About (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92520397) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92520397
• Molecular Formula: C18H20N4O3S2
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.10
• IUPAC Name: (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](CO)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O
• InChI: InChI=1S/C18H20N4O3S2/c1-3-11(10-23)19-15-12(9-13-17(25)21(4-2)18(26)27-13)16(24)22-8-6-5-7-14(22)20-15/h5-9,11,19,23H,3-4,10H2,1-2H3/b13-9-/t11-/m0/s1
• InChIKey: RFMQLHUSBOCCPR-KWJWQAOWSA-N
• XLogP: 2.10
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
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 (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92520397) is (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](CO)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O.

What is the InChIKey of (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RFMQLHUSBOCCPR-KWJWQAOWSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-3-11(10-23)19-15-12(9-13-17(25)21(4-2)18(26)27-13)16(24)22-8-6-5-7-14(22)20-15/h5-9,11,19,23H,3-4,10H2,1-2H3/b13-9-/t11-/m0/s1.

What are the key properties of (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.52 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-5-[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92520397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).