acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)

C87H54Cl5N15O17S5 — CID 163330282

About acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)

acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione) (PubChem CID 163330282) has the molecular formula C87H54Cl5N15O17S5 and a molecular weight of 1919.08 g/mol. Its IUPAC name is acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione).

Molecular Properties

• Compound Name: acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)
• PubChem CID: 163330282
• Molecular Formula: C87H54Cl5N15O17S5
• Molecular Weight: 1919.08 g/mol
• Exact Mass: 1915.09
• IUPAC Name: acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)
• SMILES: CC(=O)O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O
• InChI: InChI=1S/5C17H10ClN3O3S.C2H4O2/c5*1-9-15(22)19-17-21(20-9)16(23)14(25-17)8-12-6-7-13(24-12)10-2-4-11(18)5-3-10;1-2(3)4/h5*2-8H,1H3;1H3,(H,3,4)/b5*14-8+
• InChIKey: OZEJZBFKXZKZAX-BYRJETOSSA-N
• XLogP: 11.49
• TPSA: 424.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 10
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.08
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)?

The IUPAC name of acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione) (CID 163330282) is acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione).

What is the SMILES notation for acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)?

The canonical SMILES for acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione) is CC(=O)O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)sc2nc1=O.

What is the InChIKey of acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)?

The InChIKey is OZEJZBFKXZKZAX-BYRJETOSSA-N. The full InChI is InChI=1S/5C17H10ClN3O3S.C2H4O2/c5*1-9-15(22)19-17-21(20-9)16(23)14(25-17)8-12-6-7-13(24-12)10-2-4-11(18)5-3-10;1-2(3)4/h5*2-8H,1H3;1H3,(H,3,4)/b5*14-8+;.

What are the key properties of acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)?

acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione) has a molecular weight of 1919.08 g/mol, XLogP of 11.49, 10 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione) is sourced from PubChem (CID 163330282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).