2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H20N4O4S2 — CID 18805767

About 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 18805767) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 18805767
• Molecular Formula: C19H20N4O4S2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.09
• IUPAC Name: 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CC(=O)O)C1=O
• InChI: InChI=1S/C19H20N4O4S2/c1-2-3-5-8-20-16-12(17(26)22-9-6-4-7-14(22)21-16)10-13-18(27)23(11-15(24)25)19(28)29-13/h4,6-7,9-10,20H,2-3,5,8,11H2,1H3,(H,24,25)/b13-10+
• InChIKey: WIXDCMMEMFRDSC-JLHYYAGUSA-N
• XLogP: 2.58
• TPSA: 104.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	2.58
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': '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 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 18805767) is 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CC(=O)O)C1=O.

What is the InChIKey of 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is WIXDCMMEMFRDSC-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-2-3-5-8-20-16-12(17(26)22-9-6-4-7-14(22)21-16)10-13-18(27)23(11-15(24)25)19(28)29-13/h4,6-7,9-10,20H,2-3,5,8,11H2,1H3,(H,24,25)/b13-10+.

What are the key properties of 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 432.53 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 18805767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).