acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C26H22ClN3O7S — CID 45125882

About acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 45125882) has the molecular formula C26H22ClN3O7S and a molecular weight of 556.00 g/mol. Its IUPAC name is acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 45125882
• Molecular Formula: C26H22ClN3O7S
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.09
• IUPAC Name: acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CC(=O)O.COc1cc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc(OC)c1OC
• InChI: InChI=1S/C24H18ClN3O5S.C2H4O2/c1-30-18-10-14(11-19(31-2)21(18)32-3)22-26-24-28(27-22)23(29)20(34-24)12-16-8-9-17(33-16)13-4-6-15(25)7-5-13;1-2(3)4/h4-12H,1-3H3;1H3,(H,3,4)/b20-12-
• InChIKey: DMYMNPKHQDWEPG-GRWWMUSUSA-N
• XLogP: 4.40
• TPSA: 125.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 45125882) is acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(=O)O.COc1cc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc(OC)c1OC.

What is the InChIKey of acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is DMYMNPKHQDWEPG-GRWWMUSUSA-N. The full InChI is InChI=1S/C24H18ClN3O5S.C2H4O2/c1-30-18-10-14(11-19(31-2)21(18)32-3)22-26-24-28(27-22)23(29)20(34-24)12-16-8-9-17(33-16)13-4-6-15(25)7-5-13;1-2(3)4/h4-12H,1-3H3;1H3,(H,3,4)/b20-12-;.

What are the key properties of acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 556.00 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 45125882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).