4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C24H18N6O4S3 — CID 91057343

About 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 91057343) has the molecular formula C24H18N6O4S3 and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 91057343
• Molecular Formula: C24H18N6O4S3
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.06
• IUPAC Name: 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2c(Sc3n[nH]nc3-c3ccccc3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C24H18N6O4S3/c31-18(32)10-6-12-30-23(34)16(36-24(30)35)13-15-20(25-17-9-4-5-11-29(17)22(15)33)37-21-19(26-28-27-21)14-7-2-1-3-8-14/h1-5,7-9,11,13H,6,10,12H2,(H,31,32)(H,26,27,28)
• InChIKey: BVLPAHQTCMZZEU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 91057343) is 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2c(Sc3n[nH]nc3-c3ccccc3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is BVLPAHQTCMZZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O4S3/c31-18(32)10-6-12-30-23(34)16(36-24(30)35)13-15-20(25-17-9-4-5-11-29(17)22(15)33)37-21-19(26-28-27-21)14-7-2-1-3-8-14/h1-5,7-9,11,13H,6,10,12H2,(H,31,32)(H,26,27,28).

What are the key properties of 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 550.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-oxo-5-[[4-oxo-2-[(5-phenyl-2H-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 91057343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).